Datasets:
Anonymous-07
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SafeChem

Dataset card Data Studio Files
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1
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
2-OXO-HEXANEDIOIC ACID
003184-35-8
71
2-oxohexanedioic acid
C(CC(=O)C(=O)O)CC(=O)O
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
FGSBNBBHOZHUBO-UHFFFAOYSA-N
C6H8O5
160.12
160.037173
-0.5
91.7
183
0
2
5
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SAMARIUM (III) CARBONATE HYDRATE
038245-37-3
16,213,073
bis(samarium(3+));tricarbonate;hydrate
C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].O.[Sm+3].[Sm+3]
InChI=1S/3CH2O3.H2O.2Sm/c3*2-1(3)4;;;/h3*(H2,2,3,4);1H2;;/q;;;;2*+3/p-6
UBJWOAORLTVVQC-UHFFFAOYSA-H
C3H2O10Sm2
498.8
503.80675
null
191
18
0
1
10
0
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PHOSPHORIC ACID, CALCIUM SALT (2:1), MONOHYDRATE
010031-30-8
10,198,893
calcium;bis(dihydrogen phosphate);hydrate
O.OP(=O)(O)[O-].OP(=O)(O)[O-].[Ca+2]
InChI=1S/Ca.2H3O4P.H2O/c;2*1-5(2,3)4;/h;2*(H3,1,2,3,4);1H2/q+2;;;/p-2
ZBZJARSYCHAEND-UHFFFAOYSA-L
CaH6O9P2
252.07
251.911297
null
162
49
0
5
9
0
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
D-CYSTEINE HYDROCHLORIDE, MONOHYDRATE
207121-46-8
10,176,341
(2S)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride
C([C@H](C(=O)O)N)S.O.Cl
InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m1../s1
QIJRTFXNRTXDIP-YBBRRFGFSA-N
C3H10ClNO3S
175.64
175.006992
null
65.3
75
0
5
5
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-FLUORO-DL-VALINE
043163-94-6
338,887
2-amino-3-fluoro-3-methylbutanoic acid
CC(C)(C(C(=O)O)N)F
InChI=1S/C5H10FNO2/c1-5(2,6)3(7)4(8)9/h3H,7H2,1-2H3,(H,8,9)
ZFUKCHCGMBNYHH-UHFFFAOYSA-N
C5H10FNO2
135.14
135.069557
-1.7
63.3
124
0
2
4
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIAMIDE
010465-78-8
4,278
3-(dimethylcarbamoylimino)-1,1-dimethylurea
CN(C)C(=O)N=NC(=O)N(C)C
InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3
VLSDXINSOMDCBK-UHFFFAOYSA-N
C6H12N4O2
172.19
172.096026
0.2
65.3
188
0
0
2
0
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DL-2-AMINO-4-PHOSPHONOBUTYRIC ACID
020263-07-4
2,207
2-amino-4-phosphonobutanoic acid
C(CP(=O)(O)O)C(C(=O)O)N
InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)
DDOQBQRIEWHWBT-UHFFFAOYSA-N
C4H10NO5P
183.1
183.029659
-5.5
121
187
0
4
6
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
5-PHOSPHONO-DL-NORVALINE
076326-31-3
1,216
2-amino-5-phosphonopentanoic acid
C(CC(C(=O)O)N)CP(=O)(O)O
InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)
VOROEQBFPPIACJ-UHFFFAOYSA-N
C5H12NO5P
197.13
197.04531
-5.3
121
200
0
4
6
5
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
O-METHYL-L-THREONINE
004144-02-9
2,724,875
(2S,3R)-2-amino-3-methoxybutanoic acid
C[C@H]([C@@H](C(=O)O)N)OC
InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m1/s1
FYCWLJLGIAUCCL-DMTCNVIQSA-N
C5H11NO3
133.15
133.073893
-3.1
72.6
104
0
2
4
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-VALINE AMIDE HYDROCHLORIDE
003014-80-0
13,689,583
(2S)-2-amino-3-methylbutanamide;hydrochloride
CC(C)[C@@H](C(=O)N)N.Cl
InChI=1S/C5H12N2O.ClH/c1-3(2)4(6)5(7)8;/h3-4H,6H2,1-2H3,(H2,7,8);1H/t4-;/m0./s1
XFCNYSGKNAWXFL-WCCKRBBISA-N
C5H13ClN2O
152.62
152.071641
null
69.1
90
0
3
2
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-OXOHEXANEDIOIC ACID
000689-31-6
93
3-oxohexanedioic acid
C(CC(=O)O)C(=O)CC(=O)O
InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)
RTGHRDFWYQHVFW-UHFFFAOYSA-N
C6H8O5
160.12
160.037173
-0.9
91.7
183
0
2
5
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAETHYLENE GLYCOL MONOCTYL ETHER
019327-39-0
5,414
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethanol
CCCCCCCCOCCOCCOCCOCCO
InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
FEOZZFHAVXYAMB-UHFFFAOYSA-N
C16H34O5
306.44
306.240624
2.5
57.2
178
0
1
5
18
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIHEXYLTETRADECYLPHOSPHONIUM BROMIDE
654057-97-3
16,218,822
trihexyl(tetradecyl)phosphanium bromide
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Br-]
InChI=1S/C32H68P.BrH/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
RJELOMHXBLDMDB-UHFFFAOYSA-M
C32H68BrP
563.8
562.4242
null
0
319
0
0
1
28
34
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ZINC 2,4-PENTANEDIONATE MONOHYDRATE
014363-15-6
22,328,167
zinc;pentane-2,4-dione;hydrate
CC(=O)CC(=O)C.O.[Zn+2]
InChI=1S/C5H8O2.H2O.Zn/c1-4(6)3-5(2)7;;/h3H2,1-2H3;1H2;/q;;+2
GYMZUQXEZFRMTN-UHFFFAOYSA-N
C5H10O3Zn+2
183.5
181.992136
null
35.1
82
2
1
3
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
FORMAMIDINIUM CHLORIDE
006313-33-3
10,313,058
methanimidamide;hydrochloride
C(=N)N.Cl
InChI=1S/CH4N2.ClH/c2-1-3;/h1H,(H3,2,3);1H
NMVVJCLUYUWBSZ-UHFFFAOYSA-N
CH5ClN2
80.52
80.014126
null
49.9
10
0
3
1
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-MERCAPTOHEXANOIC ACID
017689-17-7
329,113
6-sulfanylhexanoic acid
C(CCC(=O)O)CCS
InChI=1S/C6H12O2S/c7-6(8)4-2-1-3-5-9/h9H,1-5H2,(H,7,8)
CMNQZZPAVNBESS-UHFFFAOYSA-N
C6H12O2S
148.23
148.055801
0.6
38.3
83
0
2
3
5
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
8-MERCAPTOOCTANOIC ACID
074328-61-3
156,289
8-sulfanyloctanoic acid
C(CCCC(=O)O)CCCS
InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)
FYEMIKRWWMYBFG-UHFFFAOYSA-N
C8H16O2S
176.28
176.087101
0.9
38.3
104
0
2
3
7
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYL-TRIOCTYLAMMONIUM BIS(TRIFLUOROMETHYLSULFONYL)IMIDE
375395-33-8
16,211,009
bis(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChI=1S/C25H54N.C2F6NO4S2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-25H2,1-4H3;/q+1;-1
LAGQNGWYNLUQRI-UHFFFAOYSA-N
C27H54F6N2O4S2
648.9
648.34292
null
86
594
0
0
11
23
41
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(R)-(+)-2-METHYL-2-PROPANESULFINAMIDE
196929-78-9
10,964,479
(R)-2-methylpropane-2-sulfinamide
CC(C)(C)[S@@](=O)N
InChI=1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3/t7-/m1/s1
CESUXLKAADQNTB-SSDOTTSWSA-N
C4H11NOS
121.2
121.056135
0
62.3
84
0
1
3
1
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
FERRIC PHOSPHATE HYDRATE
051833-68-2
21,410,239
iron(3+);phosphate;hydrate
O.[O-]P(=O)([O-])[O-].[Fe+3]
InChI=1S/Fe.H3O4P.H2O/c;1-5(2,3)4;/h;(H3,1,2,3,4);1H2/q+3;;/p-3
RQKNQWUJROKKEQ-UHFFFAOYSA-K
FeH2O5P
168.83
168.898921
null
87.3
36
0
1
5
0
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIETHYLSULFONIUM BIS(TRIFLUOROMETHANESULFONYLAMIDE)
321746-49-0
16,211,135
bis(trifluoromethylsulfonyl)azanide;triethylsulfanium
CC[S+](CC)CC.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChI=1S/C6H15S.C2F6NO4S2/c1-4-7(5-2)6-3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H2,1-3H3;/q+1;-1
BLODSRKENWXTLO-UHFFFAOYSA-N
C8H15F6NO4S3
399.4
399.006741
null
87
399
0
0
11
5
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHYL METHANESULFONYLACETATE
004455-15-6
78,201
ethyl 2-methylsulfonylacetate
CCOC(=O)CS(=O)(=O)C
InChI=1S/C5H10O4S/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3
OCCWQCYBCZADCE-UHFFFAOYSA-N
C5H10O4S
166.2
166.02998
-0.1
68.8
198
0
0
4
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAMETHYLPHOSPHONIUM CHLORIDE
001941-19-1
16,211,846
tetramethylphosphanium chloride
C[P+](C)(C)C.[Cl-]
InChI=1S/C4H12P.ClH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1
NJFUXFRJVIXVSG-UHFFFAOYSA-M
C4H12ClP
126.56
126.036515
null
0
19
0
0
1
0
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LITHIUM NONAFLUORO-1-BUTANESULFONATE
131651-65-5
23,681,910
lithium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
[Li+].C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
InChI=1S/C4HF9O3S.Li/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);/q;+1/p-1
FEDFHMISXKDOJI-UHFFFAOYSA-M
C4F9LiO3S
306.1
305.958447
null
65.6
393
0
0
12
3
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM METABORATE HYDRATE
015293-77-3
23,670,744
sodium;oxido(oxo)borane;hydrate
B(=O)[O-].O.[Na+]
InChI=1S/BO2.Na.H2O/c2-1-3;;/h;;1H2/q-1;+1;
UYAQHLFAIDLZLE-UHFFFAOYSA-N
BH2NaO3
83.82
83.999468
null
41.1
13
0
1
3
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LANTHIONINE
003183-08-2
102,950
2-amino-3-(2-amino-2-carboxyethyl)sulfanylpropanoic acid
C(C(C(=O)O)N)SCC(C(=O)O)N
InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
DWPCPZJAHOETAG-UHFFFAOYSA-N
C6H12N2O4S
208.24
208.051778
-6.3
152
179
0
4
7
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM STANNATE TRIHYDRATE
012125-03-0
18,694,711
dipotassium;dioxido(oxo)tin;trihydrate
O.O.O.[O-][Sn](=O)[O-].[K+].[K+]
InChI=1S/2K.3H2O.3O.Sn/h;;3*1H2;;;;/q2*+1;;;;;2*-1;
HTHDWDSBYOUAFF-UHFFFAOYSA-N
H6K2O6Sn
298.95
299.846053
null
66.2
18
0
3
6
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SUCCINAMIC ACID
000638-32-4
12,522
4-amino-4-oxobutanoic acid
C(CC(=O)O)C(=O)N
InChI=1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)
JDVPQXZIJDEHAN-UHFFFAOYSA-N
C4H7NO3
117.1
117.042593
-1.2
80.4
110
0
2
3
3
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CHOLINE CHLORIDE-TRIMETHYL-D9
061037-86-3
16,213,539
2-hydroxyethyl-tris(trideuteriomethyl)azanium chloride
[2H]C([2H])([2H])[N+](CCO)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Cl-]
InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/i1D3,2D3,3D3;
SGMZJAMFUVOLNK-KYRNGWDOSA-M
C5H14ClNO
148.68
148.132883
null
20.2
46
0
1
2
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIS(TRIMETHYLSILYL) PHOSPHITE
001795-31-9
137,213
tris(trimethylsilyl) phosphite
C[Si](C)(C)OP(O[Si](C)(C)C)O[Si](C)(C)C
InChI=1S/C9H27O3PSi3/c1-14(2,3)10-13(11-15(4,5)6)12-16(7,8)9/h1-9H3
VMZOBROUFBEGAR-UHFFFAOYSA-N
C9H27O3PSi3
298.54
298.100561
null
27.7
179
0
0
3
6
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ETHYL THIOOXAMATE
016982-21-1
2,733,398
ethyl 2-amino-2-sulfanylideneacetate
CCOC(=O)C(=S)N
InChI=1S/C4H7NO2S/c1-2-7-4(6)3(5)8/h2H2,1H3,(H2,5,8)
YMBMCMOZIGSBOA-UHFFFAOYSA-N
C4H7NO2S
133.17
133.01975
0.4
84.4
113
0
1
3
3
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TUNGSTEN DICHLORIDE DIOXIDE
013520-76-8
19,092,009
bis(oxygen(2-));tungsten;dichloride
[O-2].[O-2].[Cl-].[Cl-].[W]
InChI=1S/2ClH.2O.W/h2*1H;;;/q;;2*-2;/p-2
DVBXMVWZPVBSJY-UHFFFAOYSA-L
Cl2O2W-6
286.74
285.878468
null
2
0
-6
0
4
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-BROMOOCTANE-D17
126840-36-6
16,213,278
1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctane
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Br
InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2
VMKOFRJSULQZRM-OISRNESJSA-N
C8H17Br
210.23
209.15807
4.9
0
43
0
0
0
6
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BIS(1,1,1,5,5,5-HEXAFLUOROPENTANE-2,4-DIONATO-O,O')PALLADIUM
064916-48-9
6,450,336
bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);palladium(2+)
C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.[Pd+2]
InChI=1S/2C5H2F6O2.Pd/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1,12H;/q;;+2/p-2/b2*2-1-;
OVIDFVVPPRGPGR-PAMPIZDHSA-L
C10H2F12O4Pd
520.52
519.87963
null
80.3
210
0
0
16
2
27
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIETHYL 2-PHOSPHONOBUTYRATE
017145-91-4
229,053
ethyl 2-diethoxyphosphorylbutanoate
CCC(C(=O)OCC)P(=O)(OCC)OCC
InChI=1S/C10H21O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h9H,5-8H2,1-4H3
GYUCVQSNZFRDRL-UHFFFAOYSA-N
C10H21O5P
252.24
252.112661
1.4
61.8
244
0
0
5
9
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAETHYLENEPENTAMINE PENTAHYDROCHLORIDE
004961-41-5
10,309,252
N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
C(CNCCNCCNCCN)N.Cl.Cl.Cl.Cl.Cl
InChI=1S/C8H23N5.5ClH/c9-1-3-11-5-7-13-8-6-12-4-2-10;;;;;/h11-13H,1-10H2;5*1H
VGICAQBLDJAGSJ-UHFFFAOYSA-N
C8H28Cl5N5
371.6
371.075784
null
88.1
78
0
10
5
10
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4-AZA-DL-LEUCINE DIHYDROCHLORIDE
102029-69-6
44,134,553
2-amino-3-(dimethylamino)propanoic acid;dihydrochloride
CN(C)CC(C(=O)O)N.Cl.Cl
InChI=1S/C5H12N2O2.2ClH/c1-7(2)3-4(6)5(8)9;;/h4H,3,6H2,1-2H3,(H,8,9);2*1H
OZWNGZATZQMSHU-UHFFFAOYSA-N
C5H14Cl2N2O2
205.08
204.043233
null
66.6
103
0
4
4
3
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HYPOTAURINE
000300-84-5
107,812
2-aminoethanesulfinic acid
C(CS(=O)O)N
InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
VVIUBCNYACGLLV-UHFFFAOYSA-N
C2H7NO2S
109.15
109.01975
-1.5
82.5
55
0
2
4
2
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PALMITIC ACID-1-13C
057677-53-9
9,881,577
(113C)hexadecanoic acid
CCCCCCCCCCCCCCC[13C](=O)O
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i16+1
IPCSVZSSVZVIGE-LOYIAQTISA-N
C16H32O2
257.42
257.243585
6.4
37.3
178
0
1
2
14
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DECANOIC ACID-1-13C
084600-66-8
12,209,363
(113C)decanoic acid
CCCCCCCCC[13C](=O)O
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/i10+1
GHVNFZFCNZKVNT-DETAZLGJSA-N
C10H20O2
173.26
173.149685
4.1
37.3
110
0
1
2
8
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIETHYLENE GLYCOL 2-BROMOETHYL METHYL ETHER
110429-45-3
19,389,132
1-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]-2-methoxyethane
COCCOCCOCCOCCBr
InChI=1S/C9H19BrO4/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h2-9H2,1H3
YFFFQGXWMHAJPP-UHFFFAOYSA-N
C9H19BrO4
271.15
270.04667
0.4
36.9
103
0
0
4
11
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
IRIDIUM (III) CHLORIDE HYDRATE
014996-61-3
16,211,477
trichloroiridium;hydrate
O.Cl[Ir](Cl)Cl
InChI=1S/3ClH.Ir.H2O/h3*1H;;1H2/q;;;+3;/p-3
MJRFDVWKTFJAPF-UHFFFAOYSA-K
Cl3H2IrO
316.59
315.88005
null
1
8
0
1
1
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-PALMITOYL-D-ERYTHRO-SPHINGOSINE
024696-26-2
5,283,564
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
YDNKGFDKKRUKPY-TURZORIXSA-N
C34H67NO3
537.9
537.512095
12.9
69.6
508
0
3
3
30
38
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-ALANINE, METHYL ESTER, HYDROCHLORIDE
002491-20-5
2,733,257
methyl (2S)-2-aminopropanoate;hydrochloride
C[C@@H](C(=O)OC)N.Cl
InChI=1S/C4H9NO2.ClH/c1-3(5)4(6)7-2;/h3H,5H2,1-2H3;1H/t3-;/m0./s1
IYUKFAFDFHZKPI-DFWYDOINSA-N
C4H10ClNO2
139.58
139.040006
null
52.3
72
0
2
3
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM TRIFLUOROMETHANESULFINATE
002926-29-6
23,690,734
sodium trifluoromethanesulfinate
C(F)(F)(F)S(=O)[O-].[Na+]
InChI=1S/CHF3O2S.Na/c2-1(3,4)7(5)6;/h(H,5,6);/q;+1/p-1
KAVUKAXLXGRUCD-UHFFFAOYSA-M
CF3NaO2S
156.06
155.946879
null
59.3
89
0
0
6
0
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SPHINGOSINE 1-PHOSPHATE
026993-30-6
5,283,560
[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O
InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
DUYSYHSSBDVJSM-KRWOKUGFSA-N
C18H38NO5P
379.5
379.24876
1.9
113
372
0
4
6
17
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-(2-AMINOETHYL)-11-AMINOUNDECYLTRIMETHOXYSILANE
121772-92-7
14,171,292
N'-(11-trimethoxysilylundecyl)ethane-1,2-diamine
CO[Si](CCCCCCCCCCCNCCN)(OC)OC
InChI=1S/C16H38N2O3Si/c1-19-22(20-2,21-3)16-12-10-8-6-4-5-7-9-11-14-18-15-13-17/h18H,4-17H2,1-3H3
MNEXIOKPOFUXLA-UHFFFAOYSA-N
C16H38N2O3Si
334.57
334.26517
null
65.7
221
0
2
5
17
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OXYTRIPROPOXYVANADIUM
001686-23-3
74,313
oxovanadium;tris(propan-1-ol)
CCCO.CCCO.CCCO.O=[V]
InChI=1S/3C3H8O.O.V/c3*1-2-3-4;;/h3*4H,2-3H2,1H3;;
SJNANEOQLCKOKB-UHFFFAOYSA-N
C9H24O4V
247.23
247.111417
null
77.8
46
0
3
4
3
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-(DODECYLTHIOCARBONOTHIOYLTHIO)PROPIONIC ACID
558484-21-2
59,347,140
2-dodecylsulfanylcarbothioylsulfanylpropanoic acid
CCCCCCCCCCCCSC(=S)SC(C)C(=O)O
InChI=1S/C16H30O2S3/c1-3-4-5-6-7-8-9-10-11-12-13-20-16(19)21-14(2)15(17)18/h14H,3-13H2,1-2H3,(H,17,18)
CFCFZJHCTNKHGJ-UHFFFAOYSA-N
C16H30O2S3
350.6
350.140794
7.8
120
283
0
1
5
15
21
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
7-TRIDECANONE
000462-18-0
10,015
tridecan-7-one
CCCCCCC(=O)CCCCCC
InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3
ULIAPOFMBCCSPE-UHFFFAOYSA-N
C13H26O
198.34
198.198365
4.9
17.1
115
0
0
1
10
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-ISOPROPYLMALIC ACID
016048-89-8
36
2-hydroxy-3-propan-2-ylbutanedioic acid
CC(C)C(C(C(=O)O)O)C(=O)O
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)
RNQHMTFBUSSBJQ-UHFFFAOYSA-N
C7H12O5
176.17
176.068474
0
94.8
186
0
3
5
4
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIS-D11
202656-13-1
16,212,934
N,N,1,1,3,3-hexadeuterio-1,3-dideuteriooxy-2-[dideuterio(deuteriooxy)methyl]propan-2-amine
[2H]C([2H])(C(C([2H])([2H])O[2H])(C([2H])([2H])O[2H])N([2H])[2H])O[2H]
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/i1D2,2D2,3D2,6D,7D,8D/hD2
LENZDBCJOHFCAS-RNVFPDRBSA-N
C4H11NO3
132.2
132.142937
-2.9
86.7
54
0
4
4
3
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIETHYL AMINOMALONATE HYDROCHLORIDE
013433-00-6
3,084,143
diethyl 2-aminopropanedioate;hydrochloride
CCOC(=O)C(C(=O)OCC)N.Cl
InChI=1S/C7H13NO4.ClH/c1-3-11-6(9)5(8)7(10)12-4-2;/h5H,3-4,8H2,1-2H3;1H
GLFVNTDRBTZJIY-UHFFFAOYSA-N
C7H14ClNO4
211.64
211.061136
null
78.6
151
0
2
5
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LACTAMIDE
002043-43-8
94,220
2-hydroxypropanamide
CC(C(=O)N)O
InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)
SXQFCVDSOLSHOQ-UHFFFAOYSA-N
C3H7NO2
89.09
89.047678
-1.1
63.3
61
0
2
2
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAETHYLAMMONIUM BICARBONATE
017351-61-0
11,805,541
hydrogen carbonate;tetraethylazanium
CC[N+](CC)(CC)CC.C(=O)(O)[O-]
InChI=1S/C8H20N.CH2O3/c1-5-9(6-2,7-3)8-4;2-1(3)4/h5-8H2,1-4H3;(H2,2,3,4)/q+1;/p-1
XUBMPLUQNSSFHO-UHFFFAOYSA-M
C9H21NO3
191.27
191.152144
null
60.4
72
0
1
3
4
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIETHYLENE GLYCOL 2-BROMOETHYL METHYL ETHER
072593-77-2
13,230,355
1-[2-(2-bromoethoxy)ethoxy]-2-methoxyethane
COCCOCCOCCBr
InChI=1S/C7H15BrO3/c1-9-4-5-11-7-6-10-3-2-8/h2-7H2,1H3
LCCCTXULXHJDLA-UHFFFAOYSA-N
C7H15BrO3
227.1
226.02046
0.4
27.7
70
0
0
3
8
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DODECYLBORONIC ACID
003088-79-7
18,184,039
dodecylboronic acid
B(CCCCCCCCCCCC)(O)O
InChI=1S/C12H27BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h14-15H,2-12H2,1H3
UMJURJHHLVYBFY-UHFFFAOYSA-N
C12H27BO2
214.15
214.21041
null
40.5
118
0
2
2
11
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-TETRADECYL-D29 ALCOHOL
284474-78-8
16,217,412
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosadeuteriotetradecan-1-ol
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O
InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2
HLZKNKRTKFSKGZ-AUFKXYATSA-N
C14H30O
243.56
243.411691
6.2
20.2
102
0
1
1
12
15
null
null
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
N-HEXADECYL-D33 ALCOHOL
284474-73-3
71,310,294
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontadeuteriohexadecan-1-ol
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2
BXWNKGSJHAJOGX-TUWMXWROSA-N
C16H34O
275.64
275.468098
7.3
20.2
123
0
1
1
14
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
14-METHYLHEXADECANOIC ACID
005918-29-6
22,207
14-methylhexadecanoic acid
CCC(C)CCCCCCCCCCCCC(=O)O
InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
FXUKWLSZZHVEJD-UHFFFAOYSA-N
C17H34O2
270.5
270.25588
6.6
37.3
201
0
1
2
14
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-FORMYLMETHIONINE
004289-98-9
439,750
(2S)-2-formamido-4-methylsulfanylbutanoic acid
CSCC[C@@H](C(=O)O)NC=O
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
PYUSHNKNPOHWEZ-YFKPBYRVSA-N
C6H11NO3S
177.22
177.045964
0.2
91.7
140
0
2
4
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CARBOXYETHYLGERMANIUM SESQUIOXIDE
012758-40-6
83,030
3-[[2-carboxyethyl(oxo)germyl]oxy-oxogermyl]propanoic acid
C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O
InChI=1S/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)
XEABSBMNTNXEJM-UHFFFAOYSA-N
C6H10Ge2O7
339.4
339.885906
null
118
259
0
2
7
8
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6,8-DIMERCAPTOOCTANOIC ACID
000462-20-4
421
6,8-bis(sulfanyl)octanoic acid
C(CCC(=O)O)CC(CCS)S
InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
IZFHEQBZOYJLPK-UHFFFAOYSA-N
C8H16O2S2
208.3
208.059172
1.8
39.3
128
0
3
4
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTAFLUOROPENTYL METHACRYLATE
000355-93-1
67,739
2,2,3,3,4,4,5,5-octafluoropentyl 2-methylprop-2-enoate
CC(=C)C(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F
InChI=1S/C9H8F8O2/c1-4(2)5(18)19-3-7(12,13)9(16,17)8(14,15)6(10)11/h6H,1,3H2,2H3
ZNJXRXXJPIFFAO-UHFFFAOYSA-N
C9H8F8O2
300.15
300.039655
3.9
26.3
363
0
0
10
7
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAMETHYLAMMONIUM TETRAFLUOROBORATE
000661-36-9
12,621
tetramethylazanium tetrafluoroborate
[B-](F)(F)(F)F.C[N+](C)(C)C
InChI=1S/C4H12N.BF4/c1-5(2,3)4;2-1(3,4)5/h1-4H3;/q+1;-1
XWFABLFRYCHILB-UHFFFAOYSA-N
C4H12BF4N
160.95
161.099892
null
0
38
0
0
5
0
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,3-DIAMINOGUANIDINE MONOHYDROCHLORIDE
036062-19-8
9,566,041
1,2-diaminoguanidine;hydrochloride
C(=N\N)(\N)/NN.Cl
InChI=1S/CH7N5.ClH/c2-1(5-3)6-4;/h3-4H2,(H3,2,5,6);1H
HAZRIBSLCUYMQP-UHFFFAOYSA-N
CH8ClN5
125.56
125.046823
null
102
55
0
5
3
1
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-METHYL-1,3-BUTANEDIOL
002568-33-4
247,470
3-methylbutane-1,3-diol
CC(C)(CCO)O
InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
XPFCZYUVICHKDS-UHFFFAOYSA-N
C5H12O2
104.15
104.08373
-0.2
40.5
50
0
2
2
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ZINC BIS(TRIFLUOROMETHYLSULFONYL)IMIDE
168106-25-0
25,178,006
zinc bis(bis(trifluoromethylsulfonyl)azanide)
C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.[Zn+2]
InChI=1S/2C2F6NO4S2.Zn/c2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/q2*-1;+2
QEORIOGPVTWFMH-UHFFFAOYSA-N
C4F12N2O8S4Zn
625.7
623.763729
null
172
374
0
0
22
4
31
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TERBIUM(III) TRIFLUOROMETHANESULFONATE
148980-31-8
11,786,785
terbium(3+);tris(trifluoromethanesulfonate)
C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Tb+3]
InChI=1S/3CHF3O3S.Tb/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
JLYAVYSVLLIWEK-UHFFFAOYSA-K
C3F9O9S3Tb
606.1
605.78143
null
197
145
0
0
18
0
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(2S)-2-AMINO-4-(S-METHYLSUFONIMIDOYL)BUTANOIC ACID
015985-39-4
89,034
(2S)-2-amino-4-(methylsulfonimidoyl)butanoic acid
CS(=N)(=O)CC[C@@H](C(=O)O)N
InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
SXTAYKAGBXMACB-DPVSGNNYSA-N
C5H12N2O3S
180.23
180.056863
-1.8
113
244
0
3
5
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM TRICHLORO(ETHYLENE)PLATINATE(II) HYDRATE
123334-22-5
71,311,337
potassium;ethene;trichloroplatinum(1-);hydrate
C=C.O.Cl[Pt-](Cl)Cl.[K+]
InChI=1S/C2H4.3ClH.K.H2O.Pt/c1-2;;;;;;/h1-2H2;3*1H;;1H2;/q;;;;+1;;+2/p-3
DCEGWIMEFFONKJ-UHFFFAOYSA-K
C2H6Cl3KOPt
386.6
384.876924
null
1
8
0
1
2
0
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(METHOXYCARBONYLSULFAMOYL)TRIETHYLAMMONIUM HYDROXIDE INNER SALT
029684-56-8
9,566,069
(1E)-1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate
CC[N+](CC)(CC)S(=O)(=O)/N=C(\[O-])/OC
InChI=1S/C8H18N2O4S/c1-5-10(6-2,7-3)15(12,13)9-8(11)14-4/h5-7H2,1-4H3
YSHOWEKUVWPFNR-UHFFFAOYSA-N
C8H18N2O4S
238.31
238.098728
2
87.2
306
0
0
5
6
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,3-DI-BOC-2-(TRIFLUOROMETHYLSULFONYL)GUANIDINE
207857-15-6
3,694,570
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate
CC(C)(C)OC(=O)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OC(C)(C)C
InChI=1S/C12H20F3N3O6S/c1-10(2,3)23-8(19)16-7(17-9(20)24-11(4,5)6)18-25(21,22)12(13,14)15/h1-6H3,(H2,16,17,18,19,20)
GOQZIPJCBUYLIR-UHFFFAOYSA-N
C12H20F3N3O6S
391.37
391.102491
3.9
132
607
0
2
10
7
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM 3-SULPHONATOPROPYL ACRYLATE
031098-20-1
23,663,682
potassium 3-prop-2-enoyloxypropane-1-sulfonate
C=CC(=O)OCCCS(=O)(=O)[O-].[K+]
InChI=1S/C6H10O5S.K/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1
VSFOXJWBPGONDR-UHFFFAOYSA-M
C6H9KO5S
232.3
231.980776
null
91.9
253
0
0
5
6
13
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
CHOLINE-D13 BROMIDE-(N,N,N-TRIMETHYL-DG,1,1,2,2-D4)
203645-64-1
71,309,220
(1,1,2,2-tetradeuterio-2-hydroxyethyl)-tris(trideuteriomethyl)azanium bromide
[2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])O.[Br-]
InChI=1S/C5H14NO.BrH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/i1D3,2D3,3D3,4D2,5D2;
JJCWKVUUIFLXNZ-TYBPHYHNSA-M
C5H14BrNO
197.15
196.10747
null
20.2
46
0
1
2
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAKIS(MU-ACETATO)DIRHODIUM
015956-28-2
152,122
bis(rhodium(2+));tetraacetate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Rh+2].[Rh+2]
InChI=1S/4C2H4O2.2Rh/c4*1-2(3)4;;/h4*1H3,(H,3,4);;/q;;;;2*+2/p-4
SYBXSZMNKDOUCA-UHFFFAOYSA-J
C8H12O8Rh2
441.99
441.86421
null
161
25
0
0
8
0
18
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
N-(2-HYDROXY-1,1-BIS(HYDROXYMETHYL)ETHYL)ACRYLAMIDE
013880-05-2
83,788
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
C=CC(=O)NC(CO)(CO)CO
InChI=1S/C7H13NO4/c1-2-6(12)8-7(3-9,4-10)5-11/h2,9-11H,1,3-5H2,(H,8,12)
MVBJSQCJPSRKSW-UHFFFAOYSA-N
C7H13NO4
175.18
175.084458
-2
89.8
157
0
4
4
5
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
11-PHOSPHONOUNDECYL ACRYLATE
915376-49-7
59,172,001
11-prop-2-enoyloxyundecylphosphonic acid
C=CC(=O)OCCCCCCCCCCCP(=O)(O)O
InChI=1S/C14H27O5P/c1-2-14(15)19-12-10-8-6-4-3-5-7-9-11-13-20(16,17)18/h2H,1,3-13H2,(H2,16,17,18)
RLAKYYIYWIWCED-UHFFFAOYSA-N
C14H27O5P
306.33
306.159611
3
83.8
311
0
2
5
14
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ZINC TRIFLUOROACETATE HYDRATE
207801-31-8
57,375,648
zinc;bis(2,2,2-trifluoroacetate);hydrate
C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].O.[Zn+2]
InChI=1S/2C2HF3O2.H2O.Zn/c2*3-2(4,5)1(6)7;;/h2*(H,6,7);1H2;/q;;;+2/p-2
VUNLDTPRUICHRY-UHFFFAOYSA-L
C4H2F6O5Zn
309.4
307.909784
null
81.3
77
0
1
11
0
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,2-DIELAIDOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
056782-46-8
5,313,462
2-[2,3-bis[[(E)-octadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20+,23-21+
SNKAWJBJQDLSFF-DQPVQCHKSA-O
C44H85NO8P+
787.1
786.601281
13.8
108
980
1
1
8
42
54
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-ICOSAFLUOROUNDECYL METHACRYLATE
041123-44-8
3,084,815
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-icosafluoroundecyl 2-methylprop-2-enoate
CC(=C)C(=O)OC(C(C(C(C(C(C(C(C(C(CF)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI=1S/C15H8F20O2/c1-4(2)5(36)37-6(17)8(20,21)10(24,25)12(28,29)14(32,33)15(34,35)13(30,31)11(26,27)9(22,23)7(18,19)3-16/h6H,1,3H2,2H3
KDUYSMPJTYKVBA-UHFFFAOYSA-N
C15H8F20O2
600.19
600.020493
8
26.3
875
0
0
22
13
37
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(±)-3-HYDROXYOCTANOIC ACID
088930-08-9
26,613
3-hydroxyoctanoic acid
CCCCCC(CC(=O)O)O
InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
NDPLAKGOSZHTPH-UHFFFAOYSA-N
C8H16O3
160.21
160.109944
1.4
57.5
112
0
2
3
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
IODO(TRIETHYL PHOSPHITE)COPPER(I)
051717-23-8
11,783,241
iodocopper;triethyl phosphite
CCOP(OCC)OCC.[Cu]I
InChI=1S/C6H15O3P.Cu.HI/c1-4-7-10(8-5-2)9-6-3;;/h4-6H2,1-3H3;;1H/q;+1;/p-1
IVPQRWLSGJFSTC-UHFFFAOYSA-M
C6H15CuIO3P
356.61
355.90995
null
27.7
57
0
0
3
6
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NEODYMIUM GALLIUM OXIDE
012207-22-6
102,602,116
null
[OH-].[OH-].[OH-].[Ga].[Nd]
InChI=1S/Ga.Nd.3H2O/h;;3*1H2/p-3
FLDBLBKUYMECBD-UHFFFAOYSA-K
GaH3NdO3-3
264.99
261.84152
null
3
3
-3
3
3
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-BOC-DIETHANOLAMINE
103898-11-9
4,360,601
tert-butyl N,N-bis(2-hydroxyethyl)carbamate
CC(C)(C)OC(=O)N(CCO)CCO
InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10(4-6-11)5-7-12/h11-12H,4-7H2,1-3H3
KMUNFRBJXIEULW-UHFFFAOYSA-N
C9H19NO4
205.25
205.131408
-0.3
70
170
0
2
4
6
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LANTHANUM NICKELATE
012031-41-3
92,027,086
hydroxy(oxo)lanthanum;nickel
O[La]=O.O[La]=O.[Ni]
InChI=1S/2La.Ni.2H2O.2O/h;;;2*1H2;;/q2*+1;;;;;/p-2
CSEMWUKGXSVIGC-UHFFFAOYSA-L
H2La2NiO4
402.518
401.74338
null
74.6
10
0
2
4
0
7
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
4-ETHYL-2-OCTANOL, ERYTHRO + THREO
019780-78-0
542,469
4-ethyloctan-2-ol
CCCCC(CC)CC(C)O
InChI=1S/C10H22O/c1-4-6-7-10(5-2)8-9(3)11/h9-11H,4-8H2,1-3H3
GVKBTEISGUWZEJ-UHFFFAOYSA-N
C10H22O
158.28
158.167065
3.8
20.2
80
0
1
1
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-HEPTADECAFLUOROUNDECANOIC ACID
034598-33-9
2,782,413
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoic acid
C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30)
JZRCRCFPVAXHHQ-UHFFFAOYSA-N
C11H5F17O2
492.13
492.001808
5.9
37.3
647
0
1
19
9
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DECANOIC-D19 ACID
088170-22-3
16,213,405
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoic acid
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2
GHVNFZFCNZKVNT-KIJKOTCYSA-N
C10H20O2
191.38
191.265588
4.1
37.3
110
0
1
2
8
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-BROMOPROPANESULFONIC ACID SODIUM SALT
055788-44-8
23,679,056
sodium 3-bromopropane-1-sulfonate
C(CS(=O)(=O)[O-])CBr.[Na+]
InChI=1S/C3H7BrO3S.Na/c4-2-1-3-8(5,6)7;/h1-3H2,(H,5,6,7);/q;+1/p-1
LNZDAVYFINUYOH-UHFFFAOYSA-M
C3H6BrNaO3S
225.04
223.91187
null
65.6
138
0
0
3
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GLYCINE METHYL ESTER HYDROCHLORIDE
005680-79-5
122,755
methyl 2-aminoacetate;hydrochloride
COC(=O)CN.Cl
InChI=1S/C3H7NO2.ClH/c1-6-3(5)2-4;/h2,4H2,1H3;1H
COQRGFWWJBEXRC-UHFFFAOYSA-N
C3H8ClNO2
125.55
125.024356
null
52.3
52
0
2
3
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
YTTRIUM(III) TRIFLUOROMETHANESULFONATE
052093-30-8
2,733,939
tris(trifluoromethanesulfonate);yttrium(3+)
C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Y+3]
InChI=1S/3CHF3O3S.Y/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
JPJIEXKLJOWQQK-UHFFFAOYSA-K
C3F9O9S3Y
536.1
535.761912
null
197
145
0
0
18
0
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIETHYL DIALLYLMALONATE
003195-24-2
76,664
diethyl 2,2-bis(prop-2-enyl)propanedioate
CCOC(=O)C(CC=C)(CC=C)C(=O)OCC
InChI=1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3
LYUUVYQGUMRKOV-UHFFFAOYSA-N
C13H20O4
240.29
240.136159
2.9
52.6
264
0
0
4
10
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
YTTERBIUM(III) BROMIDE HYDRATE
015163-03-8
16,217,072
tribromoytterbium;hydrate
O.Br[Yb](Br)Br
InChI=1S/3BrH.H2O.Yb/h3*1H;1H2;/q;;;;+3/p-3
MXYLXTAFQDIBHN-UHFFFAOYSA-K
Br3H2OYb
430.77
430.7024
null
1
8
0
1
1
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-HYDROXY-3-METHYLVALERIC ACID
000488-15-3
164,623
2-hydroxy-3-methylpentanoic acid
CCC(C)C(C(=O)O)O
InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
RILPIWOPNGRASR-UHFFFAOYSA-N
C6H12O3
132.16
132.078644
0.9
57.5
100
0
2
3
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM HEXAFLUOROACETYLACETONATE
022466-49-5
6,028,425
sodium (Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
C(=C(/C(F)(F)F)\[O-])\C(=O)C(F)(F)F.[Na+]
InChI=1S/C5H2F6O2.Na/c6-4(7,8)2(12)1-3(13)5(9,10)11;/h1,12H;/q;+1/p-1/b2-1-;
AWUDPEKDPFGDOP-ODZAUARKSA-M
C5HF6NaO2
230.04
229.977843
null
40.1
240
0
0
8
1
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-METHYL-2-PROPENOIC ACID, PENTYL ESTER
002849-98-1
76,101
pentyl 2-methylprop-2-enoate
CCCCCOC(=O)C(=C)C
InChI=1S/C9H16O2/c1-4-5-6-7-11-9(10)8(2)3/h2,4-7H2,1,3H3
GYDSPAVLTMAXHT-UHFFFAOYSA-N
C9H16O2
156.22
156.11503
3.4
26.3
138
0
0
2
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DI-TERT-BUTYL IMINODIACETATE
085916-13-8
4,393,691
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CC(C)(C)OC(=O)CNCC(=O)OC(C)(C)C
InChI=1S/C12H23NO4/c1-11(2,3)16-9(14)7-13-8-10(15)17-12(4,5)6/h13H,7-8H2,1-6H3
SMXMBXPLRFTROI-UHFFFAOYSA-N
C12H23NO4
245.32
245.162708
1.6
64.6
245
0
1
5
8
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-ETHYL-2-HYDROXYBUTYRIC ACID
003639-21-2
77,199
2-ethyl-2-hydroxybutanoic acid
CCC(CC)(C(=O)O)O
InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
LXVSANCQXSSLPA-UHFFFAOYSA-N
C6H12O3
132.16
132.078644
0.8
57.5
105
0
2
3
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4-((((2-CARBOXYETHYL)THIO)CARBONOTHIOYL) THIO)-4-CYANOPENTANOIC ACID
2055041-03-5
124,203,154
4-(2-carboxyethylsulfanylcarbothioylsulfanyl)-4-cyanopentanoic acid
CC(CCC(=O)O)(C#N)SC(=S)SCCC(=O)O
InChI=1S/C10H13NO4S3/c1-10(6-11,4-2-7(12)13)18-9(16)17-5-3-8(14)15/h2-5H2,1H3,(H,12,13)(H,14,15)
CTLAWKZAJCYIFX-UHFFFAOYSA-N
C10H13NO4S3
307.4
307.000671
1.6
181
390
0
2
8
9
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1