primary_name string | cas_number string | cid int64 | iupac_name string | canonical_smiles string | inchi string | inchi_key string | molecular_formula string | molecular_weight float64 | exact_mass float64 | xlogp float64 | tpsa float64 | complexity int64 | charge int64 | h_bond_donor_count int64 | h_bond_acceptor_count int64 | rotatable_bond_count int64 | heavy_atom_count int64 | flash_point string | boiling_point string | acute_aquatic_toxicity int64 | acute_toxicity_dermal int64 | acute_toxicity_inhalation int64 | acute_toxicity_oral int64 | aspiration_hazard int64 | carcinogenicity int64 | chronic_aquatic_toxicity int64 | eye_damage_irritation int64 | flammable_liquids int64 | flammable_solids int64 | germ_cell_mutagenicity int64 | metal_corrosion int64 | organic_peroxides int64 | reproductive_toxicity int64 | respiratory_sensitization int64 | self_reactive_substances int64 | skin_corrosion_irritation int64 | skin_sensitization int64 | stot_repeated_exposure int64 | stot_single_exposure int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CESIUM ACETATE | 003396-11-0 | 5,152,919 | cesium acetate | CC(=O)[O-].[Cs+] | InChI=1S/C2H4O2.Cs/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1 | ZOAIGCHJWKDIPJ-UHFFFAOYSA-M | C2H3CsO2 | 191.95 | 191.918756 | null | 40.1 | 34 | 0 | 0 | 2 | 0 | 5 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
COPPER(II) NITRATE | 013478-38-1 | 9,839,123 | copper;dinitrate;hexahydrate | [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Cu+2] | InChI=1S/Cu.2NO3.6H2O/c;2*2-1(3)4;;;;;;/h;;;6*1H2/q+2;2*-1;;;;;; | FTXJFNVGIDRLEM-UHFFFAOYSA-N | CuH12N2O12 | 295.65 | 294.968621 | null | 132 | 18 | 0 | 6 | 12 | 0 | 15 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2,2,6,6-TETRAMETHYL-3,5-HEPTANEDIONE | 001118-71-4 | 70,700 | 2,2,6,6-tetramethylheptane-3,5-dione | CC(C)(C)C(=O)CC(=O)C(C)(C)C | InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3 | YRAJNWYBUCUFBD-UHFFFAOYSA-N | C11H20O2 | 184.27 | 184.14633 | 2.6 | 34.1 | 189 | 0 | 0 | 2 | 4 | 13 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
FERROUS SULFATE | 007720-78-7 | 24,393 | iron(2+) sulfate | [O-]S(=O)(=O)[O-].[Fe+2] | InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 | BAUYGSIQEAFULO-UHFFFAOYSA-L | FeO4S | 151.91 | 151.886665 | null | 88.6 | 62 | 0 | 0 | 4 | 0 | 6 | null | > 300 °C | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
BUTYLUREA | 000592-31-4 | 11,595 | butylurea | CCCCNC(=O)N | InChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8) | CNWSQCLBDWYLAN-UHFFFAOYSA-N | C5H12N2O | 116.16 | 116.094963 | 0.4 | 55.1 | 72 | 0 | 2 | 1 | 3 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
VANADIUM NITRIDE | 024646-85-3 | 90,570 | azanylidynevanadium | N#[V] | InChI=1S/N.V | SKKMWRVAJNPLFY-UHFFFAOYSA-N | NV | 64.948 | 64.947032 | null | 23.8 | 10 | 0 | 0 | 1 | 0 | 2 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
D-GLUCOSE 6-PHOSPHATE DIPOTASSIUM HYDRATE | 005996-17-8 | 111,126 | dipotassium;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate | C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-].[K+].[K+] | InChI=1S/C6H13O9P.2K/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;/q;2*+1/p-2/t3-,4+,5+,6+;;/m0../s1 | BWHWCIODKVRLNE-FAOVPRGRSA-L | C6H11K2O9P | 336.32 | 335.941482 | null | 170 | 251 | 0 | 4 | 9 | 6 | 18 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
POTASSIUM HEXACHLOROIRIDATE (III) | 014024-41-0 | 159,716 | tripotassium;iridium(3+);hexachloride | [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[K+].[K+].[Ir+3] | InChI=1S/6ClH.Ir.3K/h6*1H;;;;/q;;;;;;+3;3*+1/p-6 | NZKWZUOYGAKOQC-UHFFFAOYSA-H | Cl6IrK3 | 522.2 | 521.66421 | null | 0 | 0 | 0 | 0 | 6 | 0 | 10 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BARIUM 2,4-PENTANEDIONATE | 012084-29-6 | 5,486,157 | barium(2+);bis((Z)-4-oxopent-2-en-2-olate) | C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Ba+2] | InChI=1S/2C5H8O2.Ba/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-; | DJHZYHWLGNJISM-FDGPNNRMSA-L | C10H14BaO4 | 335.54 | 335.994456 | null | 80.3 | 90 | 0 | 0 | 4 | 2 | 15 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCTACOSANOIC ACID | 000506-48-9 | 10,470 | octacosanoic acid | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O | InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30) | UTOPWMOLSKOLTQ-UHFFFAOYSA-N | C28H56O2 | 424.7 | 424.428031 | 12.9 | 37.3 | 327 | 0 | 1 | 2 | 26 | 30 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
DIETHYLDITHIOCARBAMIC ACID SODIUM SALT | 000148-18-5 | 533,728 | sodium N,N-diethylcarbamodithioate | CCN(CC)C(=S)[S-].[Na+] | InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1 | IOEJYZSZYUROLN-UHFFFAOYSA-M | C5H10NNaS2 | 171.3 | 171.015236 | null | 36.3 | 83 | 0 | 0 | 2 | 2 | 9 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
TRIHEXYLAMINE | 000102-86-3 | 66,022 | N,N-dihexylhexan-1-amine | CCCCCCN(CCCCCC)CCCCCC | InChI=1S/C18H39N/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3 | DIAIBWNEUYXDNL-UHFFFAOYSA-N | C18H39N | 269.5 | 269.30825 | 7.3 | 3.2 | 127 | 0 | 0 | 1 | 15 | 19 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 |
1-BROMO-5-CHLOROPENTANE | 054512-75-3 | 96,070 | 1-bromo-5-chloropentane | C(CCCl)CCBr | InChI=1S/C5H10BrCl/c6-4-2-1-3-5-7/h1-5H2 | PHHNNDKXQVKJEP-UHFFFAOYSA-N | C5H10BrCl | 185.49 | 183.96544 | 2.6 | 0 | 31 | 0 | 0 | 0 | 4 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-CHLORO-5-HYDROXYPENTANE | 005259-98-3 | 78,915 | 5-chloropentan-1-ol | C(CCO)CCCl | InChI=1S/C5H11ClO/c6-4-2-1-3-5-7/h7H,1-5H2 | DCBJCKDOZLTTDW-UHFFFAOYSA-N | C5H11ClO | 122.59 | 122.049843 | 1.2 | 20.2 | 31 | 0 | 1 | 1 | 4 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
COBALT(II) THIOCYANATE | 003017-60-5 | 18,174 | cobalt(2+) dithiocyanate | C(#N)[S-].C(#N)[S-].[Co+2] | InChI=1S/2CHNS.Co/c2*2-1-3;/h2*3H;/q;;+2/p-2 | INDBQWVYFLTCFF-UHFFFAOYSA-L | C2CoN2S2 | 175.1 | 174.883484 | null | 49.6 | 31 | 0 | 0 | 4 | 0 | 7 | null | null | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OXALIC ACID | 000144-62-7 | 971 | oxalic acid | C(=O)(C(=O)O)O | InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) | MUBZPKHOEPUJKR-UHFFFAOYSA-N | C2H2O4 | 90.03 | 89.995309 | -0.3 | 74.6 | 71 | 0 | 2 | 4 | 1 | 6 | null | Sublimes (NIOSH, 2024) | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
LITHIUM IODIDE HYDRATE | 085017-80-7 | 23,688,290 | lithium;iodide;hydrate | [Li+].O.[I-] | InChI=1S/HI.Li.H2O/h1H;;1H2/q;+1;/p-1 | WAZWGFFJLSIDMX-UHFFFAOYSA-M | H2ILiO | 151.9 | 151.93104 | null | 1 | 2 | 0 | 1 | 2 | 0 | 3 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
N,N-DIETHYLACETAMIDE | 000685-91-6 | 12,703 | N,N-diethylacetamide | CCN(CC)C(=O)C | InChI=1S/C6H13NO/c1-4-7(5-2)6(3)8/h4-5H2,1-3H3 | AJFDBNQQDYLMJN-UHFFFAOYSA-N | C6H13NO | 115.17 | 115.099714 | 0.3 | 20.3 | 76 | 0 | 0 | 1 | 2 | 8 | 170 °F | 185.5 °C | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BEHENIC ACID METHYL ACID | 000929-77-1 | 13,584 | methyl docosanoate | CCCCCCCCCCCCCCCCCCCCCC(=O)OC | InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3 | QSQLTHHMFHEFIY-UHFFFAOYSA-N | C23H46O2 | 354.6 | 354.349781 | 11.2 | 26.3 | 263 | 0 | 0 | 2 | 21 | 25 | null | 224-225 °C @ 15 MM HG | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ZINC TITANIUM OXIDE | 012036-43-0 | 166,015 | zinc;tris(oxygen(2-));titanium(4+) | [O-2].[O-2].[O-2].[Ti+4].[Zn+2] | InChI=1S/3O.Ti.Zn/q3*-2;+4;+2 | JRFBNCLFYLUNCE-UHFFFAOYSA-N | O3TiZn | 161.2 | 159.861826 | null | 3 | 0 | 0 | 0 | 3 | 0 | 5 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
MANGANESE TELLURIDE | 012032-89-2 | 82,829 | bis(tellanylidene)manganese | [Mn](=[Te])=[Te] | InChI=1S/Mn.2Te | KDJKBQYOEWVJGP-UHFFFAOYSA-N | MnTe2 | 310.1 | 312.748727 | null | 0 | 18 | 0 | 0 | 0 | 0 | 3 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
INDIUM ANTIMONIDE | 001312-41-0 | 3,468,413 | indiganylidynestibane | [In]#[Sb] | InChI=1S/In.Sb | WPYVAWXEWQSOGY-UHFFFAOYSA-N | InSb | 236.578 | 235.80769 | null | 0 | 10 | 0 | 0 | 0 | 0 | 2 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
METHYL UNDECYLENATE | 000111-81-9 | 8,138 | methyl undec-10-enoate | COC(=O)CCCCCCCCC=C | InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3 | KISVAASFGZJBCY-UHFFFAOYSA-N | C12H22O2 | 198.3 | 198.16198 | 4.2 | 26.3 | 152 | 0 | 0 | 2 | 10 | 14 | null | 245.00 to 248.00 °C. @ 760.00 mm Hg | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CHROMIUM(III) SULFIDE | 012018-22-3 | 159,397 | bis(chromium(3+));trisulfide | [S-2].[S-2].[S-2].[Cr+3].[Cr+3] | InChI=1S/2Cr.3S/q2*+3;3*-2 | DBULDCSVZCUQIR-UHFFFAOYSA-N | Cr2S3 | 200.2 | 199.797223 | null | 3 | 0 | 0 | 0 | 3 | 0 | 5 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CADMIUM TUNGSTATE | 007790-85-4 | 3,080,645 | cadmium(2+);tetrakis(oxygen(2-));tungsten | [O-2].[O-2].[O-2].[O-2].[Cd+2].[W] | InChI=1S/Cd.4O.W/q+2;4*-2; | HUTAIGWLQIUEPI-UHFFFAOYSA-N | CdO4W-6 | 360.25 | 361.833957 | null | 4 | 0 | -6 | 0 | 4 | 0 | 6 | null | null | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2,2,3,3,3-PENTAFLUORO-1-PROPANOL | 000422-05-9 | 9,872 | 2,2,3,3,3-pentafluoropropan-1-ol | C(C(C(F)(F)F)(F)F)O | InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2 | PSQZJKGXDGNDFP-UHFFFAOYSA-N | C3H3F5O | 150.05 | 150.010406 | 1.2 | 20.2 | 94 | 0 | 1 | 6 | 1 | 9 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DIMETHYLAMINE HYDROCHLORIDE | 000506-59-2 | 10,473 | N-methylmethanamine;hydrochloride | CNC.Cl | InChI=1S/C2H7N.ClH/c1-3-2;/h3H,1-2H3;1H | IQDGSYLLQPDQDV-UHFFFAOYSA-N | C2H8ClN | 81.54 | 81.034527 | null | 12 | 2 | 0 | 2 | 1 | 0 | 4 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,2,3-PROPANETRIOL MONOACETATE | 026446-35-5 | 33,510 | 2,3-dihydroxypropyl acetate | CC(=O)OCC(CO)O | InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3 | KMZHZAAOEWVPSE-UHFFFAOYSA-N | C5H10O4 | 134.13 | 134.057909 | -1 | 66.8 | 91 | 0 | 2 | 4 | 4 | 9 | greater than 201.2 °F (NTP, 1992) | 316 °F at 16.5 mmHg (NTP, 1992) | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-AMINOETHYL HYDROGEN SULFATE | 000926-39-6 | 70,223 | 2-aminoethyl hydrogen sulfate | C(COS(=O)(=O)O)N | InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6) | WSYUEVRAMDSJKL-UHFFFAOYSA-N | C2H7NO4S | 141.15 | 141.009579 | -4.1 | 98 | 133 | 0 | 2 | 5 | 3 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DIALLYL ADIPATE | 002998-04-1 | 18,139 | bis(prop-2-enyl) hexanedioate | C=CCOC(=O)CCCCC(=O)OCC=C | InChI=1S/C12H18O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-4H,1-2,5-10H2 | FPODCVUTIPDRTE-UHFFFAOYSA-N | C12H18O4 | 226.27 | 226.120509 | 1.9 | 52.6 | 219 | 0 | 0 | 4 | 11 | 16 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-BROMO-1-CHLOROPROPANE | 003017-95-6 | 18,175 | 2-bromo-1-chloropropane | CC(CCl)Br | InChI=1S/C3H6BrCl/c1-3(4)2-5/h3H,2H2,1H3 | PUJJZGFFAQHYEX-UHFFFAOYSA-N | C3H6BrCl | 157.44 | 155.93414 | 2 | 0 | 22 | 0 | 0 | 0 | 1 | 5 | null | 244 °F at 760 mmHg (NTP, 1992) | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
AMMONIUM BIS(OXALATO)OXOTITANIUM(IV) MONOHYDRATE | 010580-03-7 | 25,022,221 | diazanium;oxalate;titanium(4+) | C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].[Ti+4] | InChI=1S/3C2H2O4.2H3N.Ti/c3*3-1(4)2(5)6;;;/h3*(H,3,4)(H,5,6);2*1H3;/q;;;;;+4/p-4 | DDDMZPWEAOSVIF-UHFFFAOYSA-J | C6H8N2O12Ti | 348 | 347.955664 | null | 243 | 60 | 0 | 2 | 12 | 0 | 21 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
CETYL BETAINE | 000693-33-4 | 93,554 | 2-[hexadecyl(dimethyl)azaniumyl]acetate | CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)[O-] | InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20(22)23/h4-19H2,1-3H3 | TYIOVYZMKITKRO-UHFFFAOYSA-N | C20H41NO2 | 327.5 | 327.31373 | 8.3 | 40.1 | 271 | 0 | 0 | 2 | 16 | 23 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
DODECYLAMINE ACETATE | 002016-56-0 | 263,045 | acetic acid;dodecan-1-amine | CCCCCCCCCCCCN.CC(=O)O | InChI=1S/C12H27N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2(3)4/h2-13H2,1H3;1H3,(H,3,4) | HBRNMIYLJIXXEE-UHFFFAOYSA-N | C14H31NO2 | 245.4 | 245.235479 | null | 63.3 | 112 | 0 | 2 | 3 | 10 | 17 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
DIHEXYL SODIUM SULFOSUCCINATE | 003006-15-3 | 516,989 | sodium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate | CCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)[O-].[Na+] | InChI=1S/C16H30O7S.Na/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2;/h14H,3-13H2,1-2H3,(H,19,20,21);/q;+1/p-1 | WVFDILODTFJAPA-UHFFFAOYSA-M | C16H29NaO7S | 388.5 | 388.153169 | null | 118 | 460 | 0 | 0 | 7 | 16 | 25 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
AMMONIUM ETHANEDIOATE | 014258-49-2 | 61,721 | azane;oxalic acid | C(=O)(C(=O)O)O.N | InChI=1S/C2H2O4.H3N/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);1H3 | AJGPQPPJQDDCDA-UHFFFAOYSA-N | C2H5NO4 | 107.07 | 107.021858 | null | 75.6 | 71 | 0 | 3 | 5 | 1 | 7 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
YTTRIUM VANADATE | 013566-12-6 | 83,578 | trioxido(oxo)vanadium;yttrium(3+) | [O-][V](=O)([O-])[O-].[Y+3] | InChI=1S/4O.V.Y/q;3*-1;;+3 | QWVYNEUUYROOSZ-UHFFFAOYSA-N | O4VY | 203.845 | 203.829454 | null | 86.3 | 36 | 0 | 0 | 4 | 0 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DIMETHYL OCTYNEDIOL | 000078-66-0 | 6,546 | 3,6-dimethyloct-4-yne-3,6-diol | CCC(C)(C#CC(C)(CC)O)O | InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 | NUYADIDKTLPDGG-UHFFFAOYSA-N | C10H18O2 | 170.25 | 170.13068 | 1.2 | 40.5 | 190 | 0 | 2 | 2 | 4 | 12 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
POLYOXYETHYLENE MONOLAURATE | 009004-81-3 | 62,699 | 2-hydroxyethyl dodecanoate | CCCCCCCCCCCC(=O)OCCO | InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-14(16)17-13-12-15/h15H,2-13H2,1H3 | CTXGTHVAWRBISV-UHFFFAOYSA-N | C14H28O3 | 244.37 | 244.203845 | 4.6 | 46.5 | 169 | 0 | 1 | 3 | 13 | 17 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
IMINODIACETONITRILE | 000628-87-5 | 69,413 | 2-(cyanomethylamino)acetonitrile | C(C#N)NCC#N | InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2 | BSRDNMMLQYNQQD-UHFFFAOYSA-N | C4H5N3 | 95.1 | 95.048347 | -0.6 | 59.6 | 104 | 0 | 1 | 3 | 2 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
LANTHANUM OXYSULFIDE | 012031-43-5 | 165,994 | tetrakis(lanthanum(3+));tris(oxygen(2-));trisulfide | [O-2].[O-2].[O-2].[S-2].[S-2].[S-2].[La+3].[La+3].[La+3].[La+3] | InChI=1S/4La.3O.3S/q4*+3;6*-2 | DPGWHJLITFCWGW-UHFFFAOYSA-N | La4O3S3 | 699.8 | 699.52641 | null | 6 | 0 | 0 | 0 | 6 | 0 | 10 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
COPPER (II) 2-ETHYLHEXANOATE | 000149-11-1 | 94,139 | copper bis(2-ethylhexanoate) | CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Cu+2] | InChI=1S/2C8H16O2.Cu/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2 | SEKCXMNFUDONGJ-UHFFFAOYSA-L | C16H30CuO4 | 349.95 | 349.144007 | null | 80.3 | 93 | 0 | 0 | 4 | 8 | 21 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
LITHIUM MANGANESE(IV) OXIDE | 012057-17-9 | 44,148,764 | lithium;manganese;manganese(3+);tetrakis(oxygen(2-)) | [Li+].[O-2].[O-2].[O-2].[O-2].[Mn].[Mn+3] | InChI=1S/Li.2Mn.4O/q+1;;+3;4*-2 | CJYZTOPVWURGAI-UHFFFAOYSA-N | LiMn2O4-4 | 180.8 | 180.871748 | null | 4 | 0 | -4 | 0 | 4 | 0 | 7 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N,N-DIMETHYLGLYCINE | 001118-68-9 | 673 | 2-(dimethylamino)acetic acid | CN(C)CC(=O)O | InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) | FFDGPVCHZBVARC-UHFFFAOYSA-N | C4H9NO2 | 103.12 | 103.063329 | -2.9 | 40.5 | 70 | 0 | 1 | 3 | 2 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
5-AMINOVALERIC ACID | 000660-88-8 | 138 | 5-aminopentanoic acid | C(CCN)CC(=O)O | InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) | JJMDCOVWQOJGCB-UHFFFAOYSA-N | C5H11NO2 | 117.15 | 117.078979 | -2.6 | 63.3 | 72 | 0 | 2 | 3 | 4 | 8 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-CHLORO-2,2-DIFLUOROACETAMIDE | 000354-28-9 | 67,715 | 2-chloro-2,2-difluoroacetamide | C(=O)(C(F)(F)Cl)N | InChI=1S/C2H2ClF2NO/c3-2(4,5)1(6)7/h(H2,6,7) | PSAKKOKLSDIKEK-UHFFFAOYSA-N | C2H2ClF2NO | 129.49 | 128.979298 | 0.5 | 43.1 | 93 | 0 | 1 | 3 | 1 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
N-L-CYSTEINYL-GLYCINE | 019246-18-5 | 439,498 | 2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetic acid | C([C@@H](C(=O)NCC(=O)O)N)S | InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1 | ZUKPVRWZDMRIEO-VKHMYHEASA-N | C5H10N2O3S | 178.21 | 178.041213 | -3.7 | 93.4 | 162 | 0 | 4 | 5 | 4 | 11 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
STRONTIUM 2,4-PENTANEDIONATE | 012193-47-4 | 5,486,159 | strontium bis((Z)-4-oxopent-2-en-2-olate) | C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Sr+2] | InChI=1S/2C5H8O2.Sr/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-; | UMBFGWVRZIHXCK-FDGPNNRMSA-L | C10H14O4Sr | 285.84 | 285.994821 | null | 80.3 | 90 | 0 | 0 | 4 | 2 | 15 | null | null | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-UNDECENE | 000821-95-4 | 13,190 | undec-1-ene | CCCCCCCCCC=C | InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3 | DCTOHCCUXLBQMS-UHFFFAOYSA-N | C11H22 | 154.29 | 154.172151 | 6.2 | 0 | 74 | 0 | 0 | 0 | 8 | 11 | 160 °F (USCG, 1999) | 378.9 °F at 760 mmHg (USCG, 1999) | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
VANADYL SULFATE PENTAHYDRATE | 012439-96-2 | 167,150 | oxovanadium(2+);sulfate;pentahydrate | O.O.O.O.O.[O-]S(=O)(=O)[O-].O=[V+2] | InChI=1S/H2O4S.5H2O.O.V/c1-5(2,3)4;;;;;;;/h(H2,1,2,3,4);5*1H2;;/q;;;;;;;+2/p-2 | YGYBXHQARYQUAY-UHFFFAOYSA-L | H10O10SV | 253.08 | 252.943425 | null | 111 | 64 | 0 | 5 | 10 | 0 | 12 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
DIISOPROPYL PHOSPHITE | 001809-20-7 | 3,072 | 2-propan-2-yloxyphosphonoyloxypropane | CC(C)OP(=O)OC(C)C | InChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3 | BLKXLEPPVDUHBY-UHFFFAOYSA-N | C6H15O3P | 166.16 | 166.075881 | 0.4 | 35.5 | 99 | 0 | 0 | 3 | 4 | 10 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DIPOTASSIUM DIHYDROGEN ETHYLENEDIAMINETETRAACETATE | 002001-94-7 | 16,156 | dipotassium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate | C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[K+].[K+] | InChI=1S/C10H16N2O8.2K/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2 | QLBHNVFOQLIYTH-UHFFFAOYSA-L | C10H14K2N2O8 | 368.42 | 368.002428 | null | 161 | 336 | 0 | 2 | 10 | 9 | 22 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 |
12-BROMO-1-DODECANOL | 003344-77-2 | 137,895 | 12-bromododecan-1-ol | C(CCCCCCBr)CCCCCO | InChI=1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2 | ASIDMJNTHJYVQJ-UHFFFAOYSA-N | C12H25BrO | 265.23 | 264.10888 | 5.5 | 20.2 | 96 | 0 | 1 | 1 | 11 | 14 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,10-DIBROMODECANE | 004101-68-2 | 221,483 | 1,10-dibromodecane | C(CCCCCBr)CCCCBr | InChI=1S/C10H20Br2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-10H2 | GTQHJCOHNAFHRE-UHFFFAOYSA-N | C10H20Br2 | 300.07 | 299.99113 | 5.8 | 0 | 64 | 0 | 0 | 0 | 9 | 12 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,5-PENTANEDITHIOL | 000928-98-3 | 70,236 | pentane-1,5-dithiol | C(CCS)CCS | InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2 | KMTUBAIXCBHPIZ-UHFFFAOYSA-N | C5H12S2 | 136.3 | 136.038043 | 1.9 | 2 | 25 | 0 | 2 | 2 | 4 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
POTASSIUM TUNGSTATE | 007790-60-5 | 3,084,032 | dipotassium;dioxido(dioxo)tungsten | [O-][W](=O)(=O)[O-].[K+].[K+] | InChI=1S/2K.4O.W/q2*+1;;;2*-1; | AAQNGTNRWPXMPB-UHFFFAOYSA-N | K2O4W | 326.03 | 325.858005 | null | 80.3 | 62 | 0 | 0 | 4 | 0 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
INDIUM TELLURIDE | 001312-45-4 | 6,383,318 | null | [In]=[Te].[In]=[Te].[Te] | InChI=1S/2In.3Te | TWZRXWXUSGBTAD-UHFFFAOYSA-N | In2Te3 | 612.4 | 617.524664 | null | 0 | 6 | 0 | 0 | 0 | 0 | 5 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
NICKEL CARBONATE MONOHYDRATE | 051944-07-1 | 19,607,392 | nickel(2+);carbonate;hydrate | C(=O)([O-])[O-].O.[Ni+2] | InChI=1S/CH2O3.Ni.H2O/c2-1(3)4;;/h(H2,2,3,4);;1H2/q;+2;/p-2 | ZBQNIFVEJKLWAA-UHFFFAOYSA-L | CH2NiO4 | 136.72 | 135.93065 | null | 64.2 | 18 | 0 | 1 | 4 | 0 | 6 | null | null | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CESIUM FORMATE | 003495-36-1 | 23,663,999 | cesium formate | C(=O)[O-].[Cs+] | InChI=1S/CH2O2.Cs/c2-1-3;/h1H,(H,2,3);/q;+1/p-1 | ATZQZZAXOPPAAQ-UHFFFAOYSA-M | CHCsO2 | 177.923 | 177.903106 | null | 40.1 | 13 | 0 | 0 | 2 | 0 | 4 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 |
DL-CYSTEINE | 003374-22-9 | 594 | 2-amino-3-sulfanylpropanoic acid | C(C(C(=O)O)N)S | InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) | XUJNEKJLAYXESH-UHFFFAOYSA-N | C3H7NO2S | 121.16 | 121.01975 | -2.5 | 64.3 | 75 | 0 | 3 | 4 | 2 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
SAMARIUM COBALT (2:7) | 012305-84-9 | 14,441,003 | cobalt;samarium | [Co].[Co].[Co].[Co].[Co].[Co].[Co].[Sm].[Sm] | InChI=1S/7Co.2Sm | XOMMEFOCIKLJGT-UHFFFAOYSA-N | Co7Sm2 | 713.3 | 718.37431 | null | 0 | 0 | 0 | 0 | 0 | 0 | 9 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BARIUM NITRITE HYDRATE | 115216-77-8 | 166,820 | barium(2+) dinitrite | N(=O)[O-].N(=O)[O-].[Ba+2] | InChI=1S/Ba.2HNO2/c;2*2-1-3/h;2*(H,2,3)/q+2;;/p-2 | GJTDJAPHKDIQIQ-UHFFFAOYSA-L | BaN2O4 | 229.34 | 229.891054 | null | 105 | 7 | 0 | 0 | 6 | 0 | 7 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
YTTERBIUM ACETYLACETONATE HYDRATE | 014284-98-1 | 4,416,696 | tris(4-hydroxypent-3-en-2-one);ytterbium | CC(=CC(=O)C)O.CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Yb] | InChI=1S/3C5H8O2.Yb/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3; | KHQNDTAJLAVGMH-UHFFFAOYSA-N | C15H24O6Yb | 473.4 | 474.096156 | null | 112 | 380 | 0 | 3 | 6 | 3 | 22 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
AMIFOSTINE | 020537-88-6 | 2,141 | 2-(3-aminopropylamino)ethylsulfanylphosphonic acid | C(CN)CNCCSP(=O)(O)O | InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) | JKOQGQFVAUAYPM-UHFFFAOYSA-N | C5H15N2O3PS | 214.23 | 214.054101 | -4.5 | 121 | 152 | 0 | 4 | 6 | 7 | 12 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
AMMONIUM HEXAFLUOROTITANATE | 016962-40-6 | 11,321,546 | diazanium;hexafluorotitanium(2-) | [NH4+].[NH4+].F[Ti-2](F)(F)(F)(F)F | InChI=1S/6FH.2H3N.Ti/h6*1H;2*1H3;/q;;;;;;;;+4/p-4 | NMGYKLMMQCTUGI-UHFFFAOYSA-J | F6H8N2Ti | 197.935 | 198.007108 | null | 2 | 62 | 0 | 2 | 7 | 0 | 9 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,8-OCTANEDITHIOL | 001191-62-4 | 14,493 | octane-1,8-dithiol | C(CCCCS)CCCS | InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 | PGTWZHXOSWQKCY-UHFFFAOYSA-N | C8H18S2 | 178.4 | 178.084993 | 3.3 | 2 | 47 | 0 | 2 | 2 | 7 | 10 | null | 142.00 °C. @ 30.00 mm Hg | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
LANTHANUM 2,4-PENTANEDIONATE, HYDRATE | 064424-12-0 | 146,159,401 | tris(4-hydroxypent-3-en-2-one);lanthanum;dihydrate | CC(=CC(=O)C)O.CC(=CC(=O)C)O.CC(=CC(=O)C)O.O.O.[La] | InChI=1S/3C5H8O2.La.2H2O/c3*1-4(6)3-5(2)7;;;/h3*3,6H,1-2H3;;2*1H2 | DTGMYUJFAPMLCR-UHFFFAOYSA-N | C15H28LaO8 | 475.28 | 475.084781 | null | 114 | 380 | 0 | 5 | 8 | 3 | 24 | null | null | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HAFNIUM TELLURIDE | 039082-23-0 | 90,471,877 | bis(tellanylidene)hafnium | [Te]=[Hf]=[Te] | InChI=1S/Hf.2Te | BCMXGUYIVFZMCT-UHFFFAOYSA-N | HfTe2 | 433.7 | 437.75724 | null | 0 | 18 | 0 | 0 | 0 | 0 | 3 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ZIRCONIUM TELLURIDE | 032321-65-6 | 122,585 | bis(tellanylidene)zirconium | [Zr](=[Te])=[Te] | InChI=1S/2Te.Zr | WGDSTGHBOKMWCA-UHFFFAOYSA-N | Te2Zr | 346.4 | 347.715383 | null | 0 | 18 | 0 | 0 | 0 | 0 | 3 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COBALT PHOSPHIDE | 012134-02-0 | 166,621 | tris(cobalt(2+));bis(phosphorus(3-)) | [P-3].[P-3].[Co+2].[Co+2].[Co+2] | InChI=1S/3Co.2P/q3*+2;2*-3 | YYHKCTWKZVGLSL-UHFFFAOYSA-N | Co3P2 | 238.74711 | 238.7471 | null | 0 | 0 | 0 | 0 | 2 | 0 | 5 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
2,2,2-TRIFLUOROACETAMIDE | 000354-38-1 | 67,717 | 2,2,2-trifluoroacetamide | C(=O)(C(F)(F)F)N | InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7) | NRKYWOKHZRQRJR-UHFFFAOYSA-N | C2H2F3NO | 113.04 | 113.008848 | 0.1 | 43.1 | 85 | 0 | 1 | 4 | 0 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
D-FRUCTOSE 1-PHOSPHATE BARIUM | 053823-70-4 | 104,618 | barium(2+);[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] phosphate | C([C@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O)O.[Ba+2] | InChI=1S/C6H13O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h3,5-8,10-11H,1-2H2,(H2,12,13,14);/q;+2/p-2/t3-,5-,6-;/m1./s1 | PVYXSCGRJSOHGH-BAOOBMCLSA-L | C6H11BaO9P | 395.45 | 395.919316 | null | 170 | 262 | 0 | 4 | 9 | 6 | 17 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
VANADYL SULFATE HYDRATE | 123334-20-3 | 16,211,496 | oxovanadium(2+);sulfate;hydrate | O.[O-]S(=O)(=O)[O-].O=[V+2] | InChI=1S/H2O4S.H2O.O.V/c1-5(2,3)4;;;/h(H2,1,2,3,4);1H2;;/q;;;+2/p-2 | DKCWBFMZNUOFEM-UHFFFAOYSA-L | H2O6SV | 181.02 | 180.901167 | null | 107 | 64 | 0 | 1 | 6 | 0 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BARIUM STRONTIUM NIOBIUM OXIDE | 037185-09-4 | 21,862,943 | strontium;barium(2+);tetrakis(oxido(dioxo)niobium) | [O-][Nb](=O)=O.[O-][Nb](=O)=O.[O-][Nb](=O)=O.[O-][Nb](=O)=O.[Sr+2].[Ba+2] | InChI=1S/Ba.4Nb.12O.Sr/q+2;;;;;;;;;;;;;4*-1;+2 | DKDQMLPMKQLBHQ-UHFFFAOYSA-N | BaNb4O12Sr | 788.57 | 789.37533 | null | 229 | 36 | 0 | 0 | 12 | 0 | 18 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-MERCAPTOPROPYLMETHYLDIMETHOXYSILANE | 031001-77-1 | 2,759,524 | 3-[dimethoxy(methyl)silyl]propane-1-thiol | CO[Si](C)(CCCS)OC | InChI=1S/C6H16O2SSi/c1-7-10(3,8-2)6-4-5-9/h9H,4-6H2,1-3H3 | IKYAJDOSWUATPI-UHFFFAOYSA-N | C6H16O2SSi | 180.34 | 180.064028 | null | 19.5 | 85 | 0 | 1 | 3 | 5 | 10 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 |
BARIUM NITRITE | 007787-38-4 | 6,096,945 | barium(2+);dinitrite;hydrate | N(=O)[O-].N(=O)[O-].O.[Ba+2] | InChI=1S/Ba.2HNO2.H2O/c;2*2-1-3;/h;2*(H,2,3);1H2/q+2;;;/p-2 | WOXYOIUNJIARCN-UHFFFAOYSA-L | BaH2N2O5 | 247.35 | 247.901618 | null | 106 | 7 | 0 | 1 | 7 | 0 | 8 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
DODECYLDIMETHYL (3-SULFOPROPYL)AMMONIUM HYDROXIDE, INNER SALT | 014933-08-5 | 84,704 | dodecyl-dimethyl-(3-sulfopropyl)azanium | CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O | InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1 | IZWSFJTYBVKZNK-UHFFFAOYSA-O | C17H38NO3S+ | 336.6 | 336.25724 | 5.1 | 62.8 | 347 | 1 | 1 | 3 | 15 | 22 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
LITHIUM BROMIDE HYDRATE | 085017-82-9 | 23,702,478 | lithium;bromide;hydrate | [Li+].O.[Br-] | InChI=1S/BrH.Li.H2O/h1H;;1H2/q;+1;/p-1 | IPLONMMJNGTUAI-UHFFFAOYSA-M | BrH2LiO | 104.9 | 103.94491 | null | 1 | 2 | 0 | 1 | 2 | 0 | 3 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
CALCIUM THIOCYANATE | 002092-16-2 | 159,641 | calcium dithiocyanate | C(#N)[S-].C(#N)[S-].[Ca+2] | InChI=1S/2CHNS.Ca/c2*2-1-3;/h2*3H;/q;;+2/p-2 | RLDQYSHDFVSAPL-UHFFFAOYSA-L | C2CaN2S2 | 156.2 | 155.912881 | null | 49.6 | 31 | 0 | 0 | 4 | 0 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
MANGANESE (III) 2,4-PENTANEDIONATE | 014284-89-0 | 11,046,384 | tris((Z)-4-hydroxypent-3-en-2-one);manganese | C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.[Mn] | InChI=1S/3C5H8O2.Mn/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/b3*4-3-; | RDMHXWZYVFGYSF-LNTINUHCSA-N | C15H24MnO6 | 355.28 | 355.095332 | null | 112 | 380 | 0 | 3 | 6 | 3 | 22 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
N-(2-MERCAPTOPROPIONYL)GLYCINE | 001953-02-2 | 5,483 | 2-(2-sulfanylpropanoylamino)acetic acid | CC(C(=O)NCC(=O)O)S | InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8) | YTGJWQPHMWSCST-UHFFFAOYSA-N | C5H9NO3S | 163.2 | 163.030314 | -0.1 | 67.4 | 148 | 0 | 3 | 4 | 3 | 10 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N,N,N',N'-TETRAOCTYLDIGLYCOLAMIDE | 342794-43-8 | 70,700,400 | 2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylacetamide | CCCCCCCCN(CCCCCCCC)C(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC | InChI=1S/C36H72N2O3/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)35(39)33-41-34-36(40)38(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-34H2,1-4H3 | VRZYWIAVUGQHKB-UHFFFAOYSA-N | C36H72N2O3 | 581 | 580.554294 | 12.8 | 49.9 | 489 | 0 | 0 | 3 | 32 | 41 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1,1,1,2,2-PENTAFLUORO-6,6-DIMETHYL-3,5-HEPTANE DIONE | 002145-68-8 | 75,067 | 1,1,1,2,2-pentafluoro-6,6-dimethylheptane-3,5-dione | CC(C)(C)C(=O)CC(=O)C(C(F)(F)F)(F)F | InChI=1S/C9H11F5O2/c1-7(2,3)5(15)4-6(16)8(10,11)9(12,13)14/h4H2,1-3H3 | FTTQCEGWFGHNDU-UHFFFAOYSA-N | C9H11F5O2 | 246.17 | 246.06792 | 3 | 34.1 | 298 | 0 | 0 | 7 | 4 | 16 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
COBALT(II) OXALATE DIHYDRATE | 005965-38-8 | 12,096,404 | cobalt(2+);oxalate;dihydrate | C(=O)(C(=O)[O-])[O-].O.O.[Co+2] | InChI=1S/C2H2O4.Co.2H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);;2*1H2/q;+2;;/p-2 | MWHSMSAKVHVSAS-UHFFFAOYSA-L | C2H4CoO6 | 182.98 | 182.933981 | null | 82.3 | 60 | 0 | 2 | 6 | 0 | 9 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
LANTHANUM CHROMITE | 012017-94-6 | 165,970 | chromium(3+);lanthanum(3+);tris(oxygen(2-)) | [O-2].[O-2].[O-2].[Cr+3].[La+3] | InChI=1S/Cr.La.3O/q2*+3;3*-2 | NFYLSJDPENHSBT-UHFFFAOYSA-N | CrLaO3 | 238.9 | 238.831611 | null | 3 | 0 | 0 | 0 | 3 | 0 | 5 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
S-METHYL-L-CYSTEINE | 001187-84-4 | 24,417 | (2R)-2-amino-3-methylsulfanylpropanoic acid | CSC[C@@H](C(=O)O)N | InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 | IDIDJDIHTAOVLG-VKHMYHEASA-N | C4H9NO2S | 135.19 | 135.0354 | -2.7 | 88.6 | 86 | 0 | 2 | 4 | 3 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
TIN (II) ACETATE | 000638-39-1 | 69,488 | tin(2+) diacetate | CC(=O)[O-].CC(=O)[O-].[Sn+2] | InChI=1S/2C2H4O2.Sn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2 | PNOXNTGLSKTMQO-UHFFFAOYSA-L | C4H6O4Sn | 236.8 | 237.928811 | null | 80.3 | 25 | 0 | 0 | 4 | 0 | 9 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
LANTHANUM FLUORIDE | 013709-38-1 | 83,675 | trifluorolanthanum | F[La](F)F | InChI=1S/3FH.La/h3*1H;/q;;;+3/p-3 | BYMUNNMMXKDFEZ-UHFFFAOYSA-K | F3La | 195.9007 | 195.901572 | null | 0 | 8 | 0 | 0 | 3 | 0 | 4 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,4-BUTANEDIOL VINYL ETHER | 017832-28-9 | 87,329 | 4-ethenoxybutan-1-ol | C=COCCCCO | InChI=1S/C6H12O2/c1-2-8-6-4-3-5-7/h2,7H,1,3-6H2 | HMBNQNDUEFFFNZ-UHFFFAOYSA-N | C6H12O2 | 116.16 | 116.08373 | 0.9 | 29.5 | 52 | 0 | 1 | 2 | 5 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N-CARBAMYL-DL-VALINE CRYSTALLINE | 026081-00-5 | 5,151,292 | 2-(carbamoylamino)-3-methylbutanoic acid | CC(C)C(C(=O)O)NC(=O)N | InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11) | JDXMIYHOSFNZKO-UHFFFAOYSA-N | C6H12N2O3 | 160.17 | 160.084792 | -1.6 | 92.4 | 167 | 0 | 3 | 3 | 3 | 11 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
N-CARBAMYL-L-GLUTAMIC ACID CRYSTALLINE | 001188-38-1 | 121,396 | (2S)-2-(carbamoylamino)pentanedioic acid | C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N | InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1 | LCQLHJZYVOQKHU-VKHMYHEASA-N | C6H10N2O5 | 190.15 | 190.058971 | -2.4 | 130 | 227 | 0 | 4 | 5 | 5 | 13 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
IRIDIUM (III) ACETYLACETONATE | 015635-87-7 | 11,027,360 | tris((Z)-4-hydroxypent-3-en-2-one);iridium | C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.[Ir] | InChI=1S/3C5H8O2.Ir/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/b3*4-3-; | AZFHXIBNMPIGOD-LNTINUHCSA-N | C15H24IrO6 | 492.56 | 493.12021 | null | 112 | 380 | 0 | 3 | 6 | 3 | 22 | null | null | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
CADMIUM TIN OXIDE | 012185-56-7 | 156,593,707 | null | O.[Cd].[Sn] | InChI=1S/Cd.H2O.Sn/h;1H2; | NFVXGELIOWMTNE-UHFFFAOYSA-N | CdH2OSn | 249.14 | 251.81613 | null | 1 | 0 | 0 | 1 | 1 | 0 | 3 | null | null | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
IRON (II) TITANIUM OXIDE | 012022-71-8 | 165,978 | bis(iron(3+));heptakis(oxygen(2-));bis(titanium(4+)) | [O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Fe+3].[Fe+3] | InChI=1S/2Fe.7O.2Ti/q2*+3;7*-2;2*+4 | JCDAAXRCMMPNBO-UHFFFAOYSA-N | Fe2O7Ti2 | 319.42 | 319.730155 | null | 7 | 0 | 0 | 0 | 7 | 0 | 11 | null | null | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)-POLYPROPYLENE GLYCOL | 077110-54-4 | 16,211,147 | 2-aminopropan-1-ol;2-methoxyethanol;propane-1,3-diol | CC(CO)N.COCCO.C(CO)CO | InChI=1S/C3H9NO.2C3H8O2/c1-3(4)2-5;1-5-3-2-4;4-2-1-3-5/h3,5H,2,4H2,1H3;4H,2-3H2,1H3;4-5H,1-3H2 | XVTJMTQHAYBRLF-UHFFFAOYSA-N | C9H25NO5 | 227.3 | 227.173273 | null | 116 | 49 | 0 | 5 | 6 | 5 | 15 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
L-ALLO-THREONINE | 028954-12-3 | 99,289 | (2S,3S)-2-amino-3-hydroxybutanoic acid | C[C@@H]([C@@H](C(=O)O)N)O | InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 | AYFVYJQAPQTCCC-HRFVKAFMSA-N | C4H9NO3 | 119.12 | 119.058243 | -2.9 | 83.6 | 93 | 0 | 3 | 4 | 2 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-[METHOXY(POLYETHYLENEOXY)PROPYL]HEPTAMETHYLTRISILOXANE | 027306-78-1 | 197,160 | 3-(2-methoxyethoxy)propyl-methyl-bis(trimethylsilyloxy)silane | COCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C | InChI=1S/C13H34O4Si3/c1-14-11-12-15-10-9-13-20(8,16-18(2,3)4)17-19(5,6)7/h9-13H2,1-8H3 | JQRXTVACLHSVTF-UHFFFAOYSA-N | C13H34O4Si3 | 338.66 | 338.176489 | null | 36.9 | 245 | 0 | 0 | 4 | 11 | 20 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
LITHIUM CHLORIDE HYDRATE | 085144-11-2 | 23,681,138 | lithium;chloride;hydrate | [Li+].O.[Cl-] | InChI=1S/ClH.Li.H2O/h1H;;1H2/q;+1;/p-1 | VXJIMUZIBHBWBV-UHFFFAOYSA-M | ClH2LiO | 60.4 | 59.995421 | null | 1 | 2 | 0 | 1 | 2 | 0 | 3 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DIMETHYL-D6-AMINE HYDROCHLORIDE | 053170-19-7 | 12,199,012 | 1,1,1-trideuterio-N-(trideuteriomethyl)methanamine;hydrochloride | [2H]C([2H])([2H])NC([2H])([2H])[2H].Cl | InChI=1S/C2H7N.ClH/c1-3-2;/h3H,1-2H3;1H/i1D3,2D3; | IQDGSYLLQPDQDV-TXHXQZCNSA-N | C2H8ClN | 87.58 | 87.072187 | null | 12 | 2 | 0 | 2 | 1 | 0 | 4 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-BROMOPROPIONAMIDE | 005875-25-2 | 101,118 | 2-bromopropanamide | CC(C(=O)N)Br | InChI=1S/C3H6BrNO/c1-2(4)3(5)6/h2H,1H3,(H2,5,6) | AUHYZQCEIVEMFH-UHFFFAOYSA-N | C3H6BrNO | 151.99 | 150.96328 | 0.3 | 43.1 | 63 | 0 | 1 | 1 | 1 | 6 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
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