Datasets:
Anonymous-07
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SafeChem

Dataset card Data Studio Files
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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
TUNGSTEN TRIOXIDE
001314-35-8
14,811
trioxotungsten
O=[W](=O)=O
InChI=1S/3O.W
ZNOKGRXACCSDPY-UHFFFAOYSA-N
O3W
231.84
231.935677
null
51.2
61
0
0
3
0
4
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CHROMIUM SILICIDE
012018-09-6
13,710,602
null
[Si].[Si].[Cr]
InChI=1S/Cr.2Si
CHXGWONBPAADHP-UHFFFAOYSA-N
CrSi2
108.17
107.894358
null
0
0
0
0
0
0
3
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
HEPTAMINOL HYDROCHLORIDE
000543-15-7
10,969
6-amino-2-methylheptan-2-ol;hydrochloride
CC(CCCC(C)(C)O)N.Cl
InChI=1S/C8H19NO.ClH/c1-7(9)5-4-6-8(2,3)10;/h7,10H,4-6,9H2,1-3H3;1H
JZNBMCOSOXIZJB-UHFFFAOYSA-N
C8H20ClNO
181.7
181.123342
null
46.3
91
0
3
2
4
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2,2-TRIFLUOROETHYLAMINE HYDROCHLORIDE
000373-88-6
9,772
2,2,2-trifluoroethanamine;hydrochloride
C(C(F)(F)F)N.Cl
InChI=1S/C2H4F3N.ClH/c3-2(4,5)1-6;/h1,6H2;1H
ZTUJDPKOHPKRMO-UHFFFAOYSA-N
C2H5ClF3N
135.51
135.006261
null
26
38
0
2
4
0
7
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LITHIUM ACETATE DIHYDRATE
006108-17-4
23,666,338
lithium;acetate;dihydrate
[Li+].CC(=O)[O-].O.O
InChI=1S/C2H4O2.Li.2H2O/c1-2(3)4;;;/h1H3,(H,3,4);;2*1H2/q;+1;;/p-1
IAQLJCYTGRMXMA-UHFFFAOYSA-M
C2H7LiO4
102
102.050437
null
42.1
34
0
2
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
6-PHOSPHOGLUCONIC ACID BARIUM SALT
000921-62-0
91,493
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O
InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
BIRSGZKFKXLSJQ-SQOUGZDYSA-N
C6H13O10P
276.14
276.024634
-4.5
185
299
0
7
10
7
17
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
L-CANAVANINE SULFATE
002219-31-0
11,957,500
(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid;sulfuric acid
C(CON=C(N)N)[C@@H](C(=O)O)N.OS(=O)(=O)O
InChI=1S/C5H12N4O3.H2O4S/c6-3(4(10)11)1-2-12-9-5(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,10,11)(H4,7,8,9);(H2,1,2,3,4)/t3-;/m0./s1
MVIPJKVMOKFIEV-DFWYDOINSA-N
C5H14N4O7S
274.26
274.05832
null
220
259
0
6
9
5
17
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TETRABUTYLAMMONIUM HEXAFLUOROPHOSPHATE
003109-63-5
165,075
tetrabutylazanium hexafluorophosphate
CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F
InChI=1S/C16H36N.F6P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(2,3,4,5)6/h5-16H2,1-4H3;/q+1;-1
BKBKEFQIOUYLBC-UHFFFAOYSA-N
C16H36F6NP
387.43
387.248956
null
0
179
0
0
7
12
24
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM CYANATE
000917-61-3
517,096
sodium cyanate
C(#N)[O-].[Na+]
InChI=1S/CHNO.Na/c2-1-3;/h3H;/q;+1/p-1
ZVCDLGYNFYZZOK-UHFFFAOYSA-M
CNNaO
65.007
64.987758
null
46.9
34
0
0
2
0
4
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
EUROPIUM(III) FLUORIDE
013765-25-8
83,715
trifluoroeuropium
F[Eu](F)F
InChI=1S/Eu.3FH/h;3*1H/q+3;;;/p-3
HPNURIVGONRLQI-UHFFFAOYSA-K
EuF3
208.959
209.91645
null
0
8
0
0
3
0
4
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2,2-TRIBROMOETHANOL
000075-80-9
6,400
2,2,2-tribromoethanol
C(C(Br)(Br)Br)O
InChI=1S/C2H3Br3O/c3-2(4,5)1-6/h6H,1H2
YFDSDPIBEUFTMI-UHFFFAOYSA-N
C2H3Br3O
282.76
281.77135
2.1
20.2
38
0
1
1
0
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXAAMMINERUTHENIUM(III) CHLORIDE
014282-91-8
159,731
azane;ruthenium(3+);trichloride
N.N.N.N.N.N.[Cl-].[Cl-].[Cl-].[Ru+3]
InChI=1S/3ClH.6H3N.Ru/h3*1H;6*1H3;/q;;;;;;;;;+3/p-3
GBDZMMXUOBAJMN-UHFFFAOYSA-K
Cl3H18N6Ru
309.6
308.970193
null
6
0
0
6
9
0
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
COPPER(II) HEXAFLUOROACETYLACETONATE
014781-45-4
6,260,710
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one)
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.[Cu]
InChI=1S/2C5H2F6O2.Cu/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1,12H;/b2*2-1-;
HFCSRRSYLKFYFX-PAMPIZDHSA-N
C10H4CuF12O4
479.66
478.921394
null
74.6
527
0
2
16
2
27
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CARBOHYDRAZIDE
000497-18-7
73,948
1,3-diaminourea
C(=O)(NN)NN
InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)
XEVRDFDBXJMZFG-UHFFFAOYSA-N
CH6N4O
90.09
90.054161
-1.6
93.2
45
0
4
3
0
6
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
CERIUM VANADIUM OXIDE
013597-19-8
166,858
cerium(3+);tetrakis(oxygen(2-));vanadium
[O-2].[O-2].[O-2].[O-2].[V].[Ce+3]
InChI=1S/Ce.4O.V/q+3;4*-2;
APTSCAQNVBAWHJ-UHFFFAOYSA-N
CeO4V-5
255.06
254.82906
null
4
0
-5
0
4
0
6
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
LITHIUM VANADATE
015060-59-0
167,233
lithium;tris(oxygen(2-));vanadium
[Li+].[O-2].[O-2].[O-2].[V]
InChI=1S/Li.3O.V/q+1;3*-2;
IZPPMPGSWJHKSD-UHFFFAOYSA-N
LiO3V-5
105.9
105.944705
null
3
0
-5
0
3
0
5
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
CARBAMYL-B-METHYLCHOLINE CHLORIDE
000590-63-6
11,548
2-carbamoyloxypropyl(trimethyl)azanium chloride
CC(C[N+](C)(C)C)OC(=O)N.[Cl-]
InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H
XXRMYXBSBOVVBH-UHFFFAOYSA-N
C7H17ClN2O2
196.67
196.097856
null
52.3
140
0
1
3
4
12
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
COPPER STEARATE
000660-60-6
93,553
copper bis(octadecanoate)
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Cu+2]
InChI=1S/2C18H36O2.Cu/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
PEVZEFCZINKUCG-UHFFFAOYSA-L
C36H70CuO4
630.5
629.457008
null
80.3
196
0
0
4
30
41
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
MALEIC ACID DISODIUM SALT
000371-47-1
6,364,608
disodium;(Z)-but-2-enedioate
C(=C\C(=O)[O-])\C(=O)[O-].[Na+].[Na+]
InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1-;;
MSJMDZAOKORVFC-UAIGNFCESA-L
C4H2Na2O4
160.04
159.974847
null
80.3
108
0
0
4
0
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
TRIPROPYL PHOSPHATE
000513-08-6
10,546
tripropyl phosphate
CCCOP(=O)(OCCC)OCCC
InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3
RXPQRKFMDQNODS-UHFFFAOYSA-N
C9H21O4P
224.23
224.117746
1.9
44.8
144
0
0
4
9
14
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYL L-LEUCINATE HYDROCHLORIDE
007517-19-3
2,723,695
methyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CC(C)C[C@@H](C(=O)OC)N.Cl
InChI=1S/C7H15NO2.ClH/c1-5(2)4-6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t6-;/m0./s1
DODCBMODXGJOKD-RGMNGODLSA-N
C7H16ClNO2
181.66
181.086956
null
52.3
112
0
2
3
4
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BARIUM ZIRCONATE
012009-21-1
197,132
barium(2+);tris(oxygen(2-));zirconium(4+)
[O-2].[O-2].[O-2].[Zr+4].[Ba+2]
InChI=1S/Ba.3O.Zr/q+2;3*-2;+4
QLFKDQYBEKOEOT-UHFFFAOYSA-N
BaO3Zr
276.55
275.79469
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
0
0
0
2,2,3,3,4,4,5,5-OCTAFLUORO-1,6-HEXANEDIOL
000355-74-8
136,181
2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol
C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)O
InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2
NHEKBXPLFJSSBZ-UHFFFAOYSA-N
C6H6F8O2
262.1
262.024005
1.5
40.5
225
0
2
10
5
16
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CYANOTHIOACETAMIDE
007357-70-2
1,416,277
2-cyanoethanethioamide
C(C#N)C(=S)N
InChI=1S/C3H4N2S/c4-2-1-3(5)6/h1H2,(H2,5,6)
BHPYMZQTCPRLNR-UHFFFAOYSA-N
C3H4N2S
100.14
100.009519
-0.4
81.9
98
0
1
2
1
6
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRI(PROPYLENE GLYCOL)METHYL ETHER
020324-33-8
30,111
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
CC(COC(C)COC(C)COC)O
InChI=1S/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3
HPFDGTFXAVIVTH-UHFFFAOYSA-N
C10H22O4
206.28
206.151809
0.4
47.9
129
0
1
4
8
14
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1,6-HEXANEDITHIOL
001191-43-1
14,491
hexane-1,6-dithiol
C(CCCS)CCS
InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
SRZXCOWFGPICGA-UHFFFAOYSA-N
C6H14S2
150.3
150.053693
2.2
2
31
0
2
2
5
8
null
118.00 to 119.00 °C. @ 15.00 mm Hg
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
IRIDIUM (III) CHLORIDE TRIHYDRATE
013569-57-8
6,102,153
trichloroiridium;trihydrate
O.O.O.Cl[Ir](Cl)Cl
InChI=1S/3ClH.Ir.3H2O/h3*1H;;3*1H2/q;;;+3;;;/p-3
LNJXVUXPFZKMNF-UHFFFAOYSA-K
Cl3H6IrO3
352.62
351.90118
null
3
8
0
3
3
0
7
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BARIUM HYDROGEN PHOSPHATE
010048-98-3
6,096,957
barium(2+);hydrogen phosphate
OP(=O)([O-])[O-].[Ba+2]
InChI=1S/Ba.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2
LYSTYSFIGYAXTG-UHFFFAOYSA-L
BaHO4P
233.31
233.866493
null
83.4
46
0
1
4
0
6
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
DIETHYLPHOSPHONOACETIC ACID
003095-95-2
36,704
2-diethoxyphosphorylacetic acid
CCOP(=O)(CC(=O)O)OCC
InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)
DVQMPWOLBFKUMM-UHFFFAOYSA-N
C6H13O5P
196.14
196.050061
-0.2
72.8
180
0
1
5
6
12
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8-BROMO-1-OCTANOL
050816-19-8
162,607
8-bromooctan-1-ol
C(CCCCBr)CCCO
InChI=1S/C8H17BrO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2
GMXIEASXPUEOTG-UHFFFAOYSA-N
C8H17BrO
209.12
208.04628
2.8
20.2
57
0
1
1
7
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
STRONTIUM OXALATE
000814-95-9
69,947
strontium oxalate
C(=O)(C(=O)[O-])[O-].[Sr+2]
InChI=1S/C2H2O4.Sr/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
KQAGKTURZUKUCH-UHFFFAOYSA-L
C2O4Sr
175.64
175.885271
null
80.3
60
0
0
4
0
7
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TIN (II) TELLURIDE
012040-02-7
6,432,000
tellanylidenetin
[Sn]=[Te]
InChI=1S/Sn.Te
WYUZTTNXJUJWQQ-UHFFFAOYSA-N
SnTe
246.3
249.808425
null
0
2
0
0
0
0
2
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BARIUM HYDRIDE (BAH2)
013477-09-3
83,513
barium(2+);hydride
[H-].[H-].[Ba+2]
InChI=1S/Ba.2H/q+2;2*-1
BPYQMQIZFKTCMA-UHFFFAOYSA-N
BaH2
139.34
139.920897
null
0
0
0
0
2
0
1
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CHROMIUM (III) PHOSPHATE
010101-59-4
53,471,880
chromium(3+);phosphate;tetrahydrate
O.O.O.O.[O-]P(=O)([O-])[O-].[Cr+3]
InChI=1S/Cr.H3O4P.4H2O/c;1-5(2,3)4;;;;/h;(H3,1,2,3,4);4*1H2/q+3;;;;;/p-3
BVZHAJJRIRDSTG-UHFFFAOYSA-K
CrH8O8P
219.03
218.936184
null
90.3
36
0
4
8
0
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-((TRIETHOXYSILYL)METHYL)-1,6-HEXANEDIAMINE
015129-36-9
27,058
N'-(triethoxysilylmethyl)hexane-1,6-diamine
CCO[Si](CNCCCCCCN)(OCC)OCC
InChI=1S/C13H32N2O3Si/c1-4-16-19(17-5-2,18-6-3)13-15-12-10-8-7-9-11-14/h15H,4-14H2,1-3H3
RRQTYXHHYIJDFB-UHFFFAOYSA-N
C13H32N2O3Si
292.49
292.218219
null
65.7
180
0
2
5
14
19
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,2-BIS(TRIMETHOXYSILYL)DECANE
832079-33-1
23,615,110
trimethoxy(1-trimethoxysilyldecan-2-yl)silane
CCCCCCCCC(C[Si](OC)(OC)OC)[Si](OC)(OC)OC
InChI=1S/C16H38O6Si2/c1-8-9-10-11-12-13-14-16(24(20-5,21-6)22-7)15-23(17-2,18-3)19-4/h16H,8-15H2,1-7H3
GNBPMOQUHWCSGK-UHFFFAOYSA-N
C16H38O6Si2
382.64
382.220692
null
55.4
282
0
0
6
16
24
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2,3,3,4,4-HEXAFLUORO-1,5-PENTANEDIOL
000376-90-9
67,831
2,2,3,3,4,4-hexafluoropentane-1,5-diol
C(C(C(C(CO)(F)F)(F)F)(F)F)O
InChI=1S/C5H6F6O2/c6-3(7,1-12)5(10,11)4(8,9)2-13/h12-13H,1-2H2
IELVMUPSWDZWSD-UHFFFAOYSA-N
C5H6F6O2
212.09
212.027198
0.8
40.5
162
0
2
8
4
13
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAETHYLAMMONIUM CHLORIDE MONOHYDRATE
068696-18-4
16,211,205
tetraethylazanium;chloride;hydrate
CC[N+](CC)(CC)CC.O.[Cl-]
InChI=1S/C8H20N.ClH.H2O/c1-5-9(6-2,7-3)8-4;;/h5-8H2,1-4H3;1H;1H2/q+1;;/p-1
CALLTGJPWMIDPC-UHFFFAOYSA-M
C8H22ClNO
183.72
183.138992
null
1
47
0
1
2
4
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ZINC FORMATE DIHYDRATE
005970-62-7
57,350,948
zinc;diformate;dihydrate
C(=O)[O-].C(=O)[O-].O.O.[Zn+2]
InChI=1S/2CH2O2.2H2O.Zn/c2*2-1-3;;;/h2*1H,(H,2,3);2*1H2;/q;;;;+2/p-2
AJWXULAAWUPOJS-UHFFFAOYSA-L
C2H6O6Zn
191.4
189.94558
null
82.3
7
0
2
6
0
9
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1,2,3-BUTANETRIOL
004435-50-1
20,497
butane-1,2,3-triol
CC(C(CO)O)O
InChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3
YAXKTBLXMTYWDQ-UHFFFAOYSA-N
C4H10O3
106.12
106.062994
-1.3
60.7
46
0
3
3
2
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-AMINOPROPANAMIDE HYDROCHLORIDE
064017-81-8
22,222,288
3-aminopropanamide;hydrochloride
C(CN)C(=O)N.Cl
InChI=1S/C3H8N2O.ClH/c4-2-1-3(5)6;/h1-2,4H2,(H2,5,6);1H
GAGJMOQGABUOBK-UHFFFAOYSA-N
C3H9ClN2O
124.57
124.040341
null
69.1
52
0
3
2
2
7
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(Z,Z)-2,4-HEXADIENEDIOIC ACID
001119-72-8
5,280,518
(2Z,4Z)-hexa-2,4-dienedioic acid
C(=C\C(=O)O)\C=C/C(=O)O
InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-
TXXHDPDFNKHHGW-CCAGOZQPSA-N
C6H6O4
142.11
142.026609
0.2
74.6
168
0
2
4
3
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
AMMONIUM-D4 THIOCYANATE
036700-77-3
16,212,522
tetradeuterioazanium thiocyanate
[2H][N+]([2H])([2H])[2H].C(#N)[S-]
InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3/i/hD4
SOIFLUNRINLCBN-JBISRTOLSA-N
CH4N2S
80.15
80.034626
null
25.8
31
0
1
2
0
4
null
null
0
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
LITHIUM CHLORIDE-POTASSIUM CHLORIDE
065567-96-6
16,213,218
lithium;potassium;dichloride
[Li+].[Cl-].[Cl-].[K+]
InChI=1S/2ClH.K.Li/h2*1H;;/q;;2*+1/p-2
HCQWRNRRURULEY-UHFFFAOYSA-L
Cl2KLi
117
115.917415
null
0
0
0
0
2
0
4
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-HOMOCYSTEINE
006027-13-0
91,552
(2S)-2-amino-4-sulfanylbutanoic acid
C(CS)[C@@H](C(=O)O)N
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
FFFHZYDWPBMWHY-VKHMYHEASA-N
C4H9NO2S
135.19
135.0354
-3.4
64.3
86
0
3
4
3
8
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
POTASSIUM CARBONATE-13C
122570-45-0
12,598,077
dipotassium;oxo(113C)methanediolate
[13C](=O)([O-])[O-].[K+].[K+]
InChI=1S/CH2O3.2K/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2/i1+1;;
BWHMMNNQKKPAPP-GOCMCNPZSA-L
CK2O3
139.198
138.915512
null
63.2
18
0
0
3
0
6
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
MESYLACETONITRILE
002274-42-2
75,283
2-methylsulfonylacetonitrile
CS(=O)(=O)CC#N
InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3
FOTRKCAZUSJCQD-UHFFFAOYSA-N
C3H5NO2S
119.14
119.0041
-1.4
66.3
177
0
0
3
1
7
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TERT-BUTYL (10-AMINODECYL)CARBAMATE
216961-61-4
4,215,181
tert-butyl N-(10-aminodecyl)carbamate
CC(C)(C)OC(=O)NCCCCCCCCCCN
InChI=1S/C15H32N2O2/c1-15(2,3)19-14(18)17-13-11-9-7-5-4-6-8-10-12-16/h4-13,16H2,1-3H3,(H,17,18)
RSAPJHYIFKJREV-UHFFFAOYSA-N
C15H32N2O2
272.43
272.246378
3.6
64.4
225
0
2
3
12
19
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
MAGNESIUM HYPOPHOSPHITE
010377-57-8
118,984,374
magnesium phosphenous acid
OP=O.OP=O.[Mg+2]
InChI=1S/Mg.2HO2P/c;2*1-3-2/h;2*(H,1,2)/q+2;;
SEQVSYFEKVIYCP-UHFFFAOYSA-N
H2MgO4P2+2
152.27
151.927874
null
74.6
10
2
2
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
CARBAMIMIDOTHIOIC ACID, 2-AMINOETHYL ESTER, DIHYDROBROMIDE
000056-10-0
5,940
2-aminoethyl carbamimidothioate;dihydrobromide
C(CSC(=N)N)N.Br.Br
InChI=1S/C3H9N3S.2BrH/c4-1-2-7-3(5)6;;/h1-2,4H2,(H3,5,6);2*1H
XDVMCVGTDUKDHL-UHFFFAOYSA-N
C3H11Br2N3S
281.02
280.90199
null
101
63
0
5
3
3
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-Propanol, 1,1,1-trichloro-2-methyl-
000057-15-8
5,977
1,1,1-trichloro-2-methylpropan-2-ol
CC(C)(C(Cl)(Cl)Cl)O
InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
OSASVXMJTNOKOY-UHFFFAOYSA-N
C4H7Cl3O
177.45
175.956248
2
20.2
83
0
1
1
0
8
null
167 °C
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2-BUTENE-1,4-DIOL
000110-64-5
8,065
but-2-ene-1,4-diol
C(C=CCO)O
InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2
ORTVZLZNOYNASJ-UHFFFAOYSA-N
C4H8O2
88.11
88.052429
-0.8
40.5
34
0
2
2
2
6
128 °C
141-149 °C AT 20 MM HG
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CARBONODITHIOIC ACID, O-(1-METHYLETHYL) ESTER, POTASSIUM SALT
000140-92-1
10,931,938
potassium propan-2-yloxymethanedithioate
CC(C)OC(=S)[S-].[K+]
InChI=1S/C4H8OS2.K/c1-3(2)5-4(6)7;/h3H,1-2H3,(H,6,7);/q;+1/p-1
ZMWBGRXFDPJFGC-UHFFFAOYSA-M
C4H7KOS2
174.3
173.957539
null
42.3
74
0
0
3
2
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
UREA, (AMINOIMINOMETHYL)-
000141-83-3
8,859
diaminomethylideneurea
C(=NC(=O)N)(N)N
InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
SQSPRWMERUQXNE-UHFFFAOYSA-N
C2H6N4O
102.1
102.054161
-1.4
107
102
0
3
1
0
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1-PROPANAMINIUM, 2-(ACETYLOXY)-N,N,N-TRIMETHYL-, BROMIDE
000333-31-3
92,754
2-acetyloxypropyl(trimethyl)azanium bromide
CC(C[N+](C)(C)C)OC(=O)C.[Br-]
InChI=1S/C8H18NO2.BrH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
MMVPLEUBMWUYIB-UHFFFAOYSA-M
C8H18BrNO2
240.14
239.05209
null
26.3
138
0
0
3
4
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHANOL, 2,2,2-TRICHLORO-1-ETHOXY-
000515-83-3
10,587
2,2,2-trichloro-1-ethoxyethanol
CCOC(C(Cl)(Cl)Cl)O
InChI=1S/C4H7Cl3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3
DLHWKJDYXPNWAI-UHFFFAOYSA-N
C4H7Cl3O2
193.45
191.951163
1.8
29.5
80
0
1
2
2
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Acetonitrile, amino-
000540-61-4
10,901
2-aminoacetonitrile
C(C#N)N
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2
DFNYGALUNNFWKJ-UHFFFAOYSA-N
C2H4N2
56.07
56.037448
-1.4
49.8
39
0
1
2
0
4
null
null
0
1
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,2-HYDRAZINEDICARBOXALDEHYDE
000628-36-4
12,342
N-formamidoformamide
C(=O)NNC=O
InChI=1S/C2H4N2O2/c5-1-3-4-2-6/h1-2H,(H,3,5)(H,4,6)
POVXOWVFLAAVBH-UHFFFAOYSA-N
C2H4N2O2
88.07
88.027277
-0.9
58.2
45
0
2
2
0
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Carbamic acid, dimethyl-, ethyl ester
000687-48-9
12,709
ethyl N,N-dimethylcarbamate
CCOC(=O)N(C)C
InChI=1S/C5H11NO2/c1-4-8-5(7)6(2)3/h4H2,1-3H3
SUDHEDJJFGYYPL-UHFFFAOYSA-N
C5H11NO2
117.15
117.078979
0.9
29.5
80
0
0
2
2
8
null
null
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
PROPANAMIDE, 2,2-DIMETHYL-
000754-10-9
12,957
2,2-dimethylpropanamide
CC(C)(C)C(=O)N
InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
XIPFMBOWZXULIA-UHFFFAOYSA-N
C5H11NO
101.15
101.084064
0.5
43.1
80
0
1
1
1
7
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7-OCTYN-1-OL
000871-91-0
70,100
oct-7-yn-1-ol
C#CCCCCCCO
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h1,9H,3-8H2
ATCNYMVVGBLQMQ-UHFFFAOYSA-N
C8H14O
126.2
126.104465
1.9
20.2
88
0
1
1
5
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Biurea, 1-methyl-6-(1-methylallyl)-2,5-dithio-
000926-93-2
3,003,791
1-but-3-en-2-yl-3-(methylcarbamothioylamino)thiourea
CC(C=C)NC(=S)NNC(=S)NC
InChI=1S/C7H14N4S2/c1-4-5(2)9-7(13)11-10-6(12)8-3/h4-5H,1H2,2-3H3,(H2,8,10,12)(H2,9,11,13)
CGFFKDRVHZIQHL-UHFFFAOYSA-N
C7H14N4S2
218.3
218.065989
1
112
205
0
4
2
2
13
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2-BUTYN-1-OL, 4-(2-HYDROXYPROPOXY)-
001606-79-7
102,654
4-(2-hydroxypropoxy)but-2-yn-1-ol
CC(COCC#CCO)O
InChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3
GFDLMAQAFYECMB-UHFFFAOYSA-N
C7H12O3
144.17
144.078644
-0.8
49.7
130
0
2
3
3
10
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ETHANEDIOIC ACID, MONOETHYL ESTER, POTASSIUM SALT
001906-57-6
23,678,856
potassium 2-ethoxy-2-oxoacetate
CCOC(=O)C(=O)[O-].[K+]
InChI=1S/C4H6O4.K/c1-2-8-4(7)3(5)6;/h2H2,1H3,(H,5,6);/q;+1/p-1
RLPQQBNSTHRHEK-UHFFFAOYSA-M
C4H5KO4
156.18
155.98249
null
66.4
111
0
0
4
3
9
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1-DODECANAMINE, N,N-DIMETHYL-, ACETATE
001920-05-4
12,260,037
acetic acid;N,N-dimethyldodecan-1-amine
CCCCCCCCCCCCN(C)C.CC(=O)O
InChI=1S/C14H31N.C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;1-2(3)4/h4-14H2,1-3H3;1H3,(H,3,4)
UBNVDFUEPGQZQS-UHFFFAOYSA-N
C16H35NO2
273.45
273.266779
null
40.5
141
0
1
3
11
19
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CHLORAL BETAINE (BETA CHLOR)
002218-68-0
16,676
2,2,2-trichloroethane-1,1-diol;2-(trimethylazaniumyl)acetate
C[N+](C)(C)CC(=O)[O-].C(C(Cl)(Cl)Cl)(O)O
InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H
ONAOIDNSINNZOA-UHFFFAOYSA-N
C7H14Cl3NO4
282.5
280.998841
null
80.6
144
0
2
4
1
15
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
THIOUREA, TETRAMETHYL-
002782-91-4
17,725
1,1,3,3-tetramethylthiourea
CN(C)C(=S)N(C)C
InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3
MNOILHPDHOHILI-UHFFFAOYSA-N
C5H12N2S
132.23
132.07212
0.5
38.6
78
0
0
1
0
8
null
473 °F at 760 mmHg (NTP, 1992)
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Ethanol, 2-chloro-, methanesulfonate
003570-58-9
19,128
2-chloroethyl methanesulfonate
CS(=O)(=O)OCCCl
InChI=1S/C3H7ClO3S/c1-8(5,6)7-3-2-4/h2-3H2,1H3
FMMYTRQXHORTCU-UHFFFAOYSA-N
C3H7ClO3S
158.6
157.980443
0.2
51.8
133
0
0
3
3
8
null
null
0
1
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
HEXADECANAMIDE, N,N-DIMETHYL-
003886-91-7
19,766
N,N-dimethylhexadecanamide
CCCCCCCCCCCCCCCC(=O)N(C)C
InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(2)3/h4-17H2,1-3H3
UOYBMZNFJUBBNU-UHFFFAOYSA-N
C18H37NO
283.5
283.287515
6.3
20.3
213
0
0
1
14
20
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BUTANOIC ACID, 2-HYDROXY-3,3-DIMETHYL-
004026-20-4
107,211
2-hydroxy-3,3-dimethylbutanoic acid
CC(C)(C)C(C(=O)O)O
InChI=1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)
FWVNWTNCNWRCOU-UHFFFAOYSA-N
C6H12O3
132.16
132.078644
0.9
57.5
112
0
2
3
2
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PROPANOIC ACID, 2-OXO-, POTASSIUM SALT
004151-33-1
23,678,876
potassium 2-oxopropanoate
CC(=O)C(=O)[O-].[K+]
InChI=1S/C3H4O3.K/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1
JKVUQLWTIZFTMF-UHFFFAOYSA-M
C3H3KO3
126.15
125.971925
null
57.2
88
0
0
3
1
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ACETIC ACID, COPPER SALT
004180-12-5
77,989
acetic acid;copper
CC(=O)O.[Cu]
InChI=1S/C2H4O2.Cu/c1-2(3)4;/h1H3,(H,3,4);
UMRSVAKGZBVPKD-UHFFFAOYSA-N
C2H4CuO2
123.6
122.950726
null
37.3
31
0
1
2
0
5
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
N-(1,1,3,3-TETRAMETHYLBUTYL)-2-PROPENAMIDE
004223-03-4
171,970
N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide
CC(C)(C)CC(C)(C)NC(=O)C=C
InChI=1S/C11H21NO/c1-7-9(13)12-11(5,6)8-10(2,3)4/h7H,1,8H2,2-6H3,(H,12,13)
YRDNVESFWXDNSI-UHFFFAOYSA-N
C11H21NO
183.29
183.162314
2.8
29.1
199
0
1
1
4
13
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-BUTANOL, 4-BROMO-, ACETATE
004753-59-7
78,491
4-bromobutyl acetate
CC(=O)OCCCCBr
InChI=1S/C6H11BrO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
UOABIRUEGSGTSA-UHFFFAOYSA-N
C6H11BrO2
195.05
193.99424
2
26.3
83
0
0
2
5
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
GERMANE, TETRAHEXYL-
004828-44-8
78,542
tetrahexylgermane
CCCCCC[Ge](CCCCCC)(CCCCCC)CCCCCC
InChI=1S/C24H52Ge/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3
RWZCIAKEOCYEFU-UHFFFAOYSA-N
C24H52Ge
413.3
414.328079
null
0
195
0
0
0
20
25
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BUTANE, 2,3-DIBROMO-
005408-86-6
21,508
2,3-dibromobutane
CC(C(C)Br)Br
InChI=1S/C4H8Br2/c1-3(5)4(2)6/h3-4H,1-2H3
BXXWFOGWXLJPPA-UHFFFAOYSA-N
C4H8Br2
215.91
215.89723
2.6
0
30
0
0
0
1
6
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRISULFIDE, DIPROPYL
006028-61-1
22,383
1-(propyltrisulfanyl)propane
CCCSSSCCC
InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3
GAZXPZNJTZIGBO-UHFFFAOYSA-N
C6H14S3
182.4
182.025764
3.1
75.9
41
0
0
3
6
9
null
86.00 to 89.00 °C. @ 1.50 mm Hg
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9-OCTADECENE, 1-BROMO-, (Z)-
006110-53-8
5,840,383
(Z)-1-bromooctadec-9-ene
CCCCCCCC/C=C\CCCCCCCCBr
InChI=1S/C18H35Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-18H2,1H3/b10-9-
RRQWVJIFKFIUJU-KTKRTIGZSA-N
C18H35Br
331.4
330.19221
9.4
0
175
0
0
0
15
19
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,3-BUTANEDIOL, 1,4-DIMERCAPTO-
007634-42-6
19,001
1,4-bis(sulfanyl)butane-2,3-diol
C(C(C(CS)O)O)S
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
VHJLVAABSRFDPM-UHFFFAOYSA-N
C4H10O2S2
154.3
154.012222
-0.4
42.5
52
0
4
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
2-PROPENAMIDE, N-[2-(DIETHYLAMINO)ETHYL]-
010595-45-6
82,750
N-[2-(diethylamino)ethyl]prop-2-enamide
CCN(CC)CCNC(=O)C=C
InChI=1S/C9H18N2O/c1-4-9(12)10-7-8-11(5-2)6-3/h4H,1,5-8H2,2-3H3,(H,10,12)
CXSANWNPQKKNJO-UHFFFAOYSA-N
C9H18N2O
170.25
170.141913
0.9
32.3
141
0
1
2
6
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Propane, 1,2,2,3-tetrachloro-
013116-53-5
25,717
1,2,2,3-tetrachloropropane
C(C(CCl)(Cl)Cl)Cl
InChI=1S/C3H4Cl4/c4-1-3(6,7)2-5/h1-2H2
UDPHJTAYHSSOQB-UHFFFAOYSA-N
C3H4Cl4
181.9
181.903761
2.6
0
44
0
0
0
2
7
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TELLURIC ACID (H2TEO3), CADMIUM SALT (1:1)
015851-44-2
167,475
cadmium(2+) tellurite
[O-][Te](=O)[O-].[Cd+2]
InChI=1S/Cd.H2O3Te/c;1-4(2)3/h;(H2,1,2,3)/q+2;/p-2
GKMPTXZNGKKTDU-UHFFFAOYSA-L
CdO3Te
288
291.794332
null
63.2
18
0
0
3
0
5
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
PHOSPHORODITHIOIC ACID, O,O-DIPROPYL ESTER, ANTIMONY(3+) SALT
015874-48-3
3,034,252
antimony(3+);tris(dipropoxy-sulfanylidene-sulfido-lambda5-phosphane)
CCCOP(=S)(OCCC)[S-].CCCOP(=S)(OCCC)[S-].CCCOP(=S)(OCCC)[S-].[Sb+3]
InChI=1S/3C6H15O2PS2.Sb/c3*1-3-5-7-9(10,11)8-6-4-2;/h3*3-6H2,1-2H3,(H,10,11);/q;;;+3/p-3
LJFZXKPXORQNRR-UHFFFAOYSA-K
C18H42O6P3S6Sb
761.6
759.95566
null
155
120
0
0
12
18
34
null
null
0
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
CYANAMIDE, MONOSODIUM SALT
017292-62-5
4,293,993
sodium cyanoazanide
C(#N)[NH-].[Na+]
InChI=1S/CHN2.Na/c2-1-3;/h2H;/q-1;+1
MBEGFNBBAVRKLK-UHFFFAOYSA-N
CHN2Na
64.022
64.003742
null
24.8
32
0
1
2
0
4
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
BUTANE, 1,4-DIBROMO-1,1,2,2-TETRAFLUORO-
018599-20-7
87,719
1,4-dibromo-1,1,2,2-tetrafluorobutane
C(CBr)C(C(F)(F)Br)(F)F
InChI=1S/C4H4Br2F4/c5-2-1-3(7,8)4(6,9)10/h1-2H2
ASHCDEYFCNWSTR-UHFFFAOYSA-N
C4H4Br2F4
287.88
287.85954
3.5
0
114
0
0
4
3
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-PENTANOL, 5-CHLORO-, ACETATE
020395-28-2
88,521
5-chloropentyl acetate
CC(=O)OCCCCCCl
InChI=1S/C7H13ClO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3
ZCYVIAZIVJNAMO-UHFFFAOYSA-N
C7H13ClO2
164.63
164.060407
2.2
26.3
93
0
0
2
6
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENAMIDE, N-(1-OXO-2-PROPENYL)-
020602-80-6
88,612
N-prop-2-enoylprop-2-enamide
C=CC(=O)NC(=O)C=C
InChI=1S/C6H7NO2/c1-3-5(8)7-6(9)4-2/h3-4H,1-2H2,(H,7,8,9)
CHDKQNHKDMEASZ-UHFFFAOYSA-N
C6H7NO2
125.13
125.047679
0.5
46.2
142
0
1
2
2
9
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-HEPTADECAFLUORO-N-METHY1-OCTANESULFONAMIDE
031506-32-8
3,034,468
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyloctane-1-sulfonamide
CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3
SRMWNTGHXHOWBT-UHFFFAOYSA-N
C9H4F17NO2S
513.17
512.969128
5.2
54.6
746
0
1
20
8
30
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BUTANONE, 4-(METHYLTHIO)-
034047-39-7
61,922
4-methylsulfanylbutan-2-one
CC(=O)CCSC
InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3
DRGHCRKOWMAZAO-UHFFFAOYSA-N
C5H10OS
118.2
118.045236
0.5
42.4
61
0
0
2
3
7
null
105.00 to 107.00 °C. @ 55.00 mm Hg
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
N-NITROSO-N-BUTYL-N-(3-CARBOXYPROPYL)AMINE
038252-74-3
37,993
4-[butyl(nitroso)amino]butanoic acid
CCCCN(CCCC(=O)O)N=O
InChI=1S/C8H16N2O3/c1-2-3-6-10(9-13)7-4-5-8(11)12/h2-7H2,1H3,(H,11,12)
OAAQPYUFAOHUMT-UHFFFAOYSA-N
C8H16N2O3
188.22
188.116092
1.2
70
161
0
1
5
7
13
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CARBAMODITHIOIC ACID (HYDROXYMETHYL)METHYL-, MONOPOTASSSIUM SALT
051026-28-9
23,684,807
potassium N-(hydroxymethyl)-N-methylcarbamodithioate
CN(CO)C(=S)[S-].[K+]
InChI=1S/C3H7NOS2.K/c1-4(2-5)3(6)7;/h5H,2H2,1H3,(H,6,7);/q;+1/p-1
QDESFMLRHRZCSV-UHFFFAOYSA-M
C3H6KNOS2
175.32
174.952788
null
56.6
79
0
1
3
1
8
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
PHOSPHONIC ACID, [2-[[(2-CHLOROETHOXY)(2-CHLOROETHYL)PHOSPHINYL]OXY]ETHYL]-, B
058823-09-9
100,854
1-[bis(2-chloroethoxy)phosphoryl]-2-[2-chloroethoxy(2-chloroethyl)phosphoryl]oxyethane
C(CP(=O)(OCCCl)OCCCl)OP(=O)(CCCl)OCCCl
InChI=1S/C10H20Cl4O6P2/c11-1-5-17-21(15,9-4-14)20-8-10-22(16,18-6-2-12)19-7-3-13/h1-10H2
CJOFOMGFGJRPFD-UHFFFAOYSA-N
C10H20Cl4O6P2
440
439.945973
1.1
71.1
361
0
0
6
15
22
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
2-OCTENOIC ACID, 4-ETHYL-, (Z)-
060308-75-0
5,354,605
(Z)-4-ethyloct-2-enoic acid
CCCCC(CC)/C=C\C(=O)O
InChI=1S/C10H18O2/c1-3-5-6-9(4-2)7-8-10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/b8-7-
RTSYTZNKRVDRRT-FPLPWBNLSA-N
C10H18O2
170.25
170.13068
3.5
37.3
150
0
1
2
6
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHONIC ACID, (1-HYDROXYETHYLIDENE)BIS-, TRIPOTASSIUM SALT
060376-08-1
108,931
tripotassium;hydroxy-(1-hydroxy-1-phosphonatoethyl)phosphinate
CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].[K+].[K+].[K+]
InChI=1S/C2H8O7P2.3K/c1-2(3,10(4,5)6)11(7,8)9;;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;;/q;3*+1/p-3
PRHFJKSAPKLZLP-UHFFFAOYSA-K
C2H5K3O7P2
320.3
319.842171
null
144
221
0
2
7
1
14
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ACETIC ACID, IODO-, LITHIUM SALT
065749-30-6
23,677,321
lithium 2-iodoacetate
[Li+].C(C(=O)[O-])I
InChI=1S/C2H3IO2.Li/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1
RZCFQIDTJPHHFJ-UHFFFAOYSA-M
C2H2ILiO2
191.9
191.92596
null
40.1
46
0
0
2
1
6
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-Lysine, N(sup 2),(N(sup 2)-(N-(N-acetylmuramoyl)-L-alanyl)-D-alpha-glutaminy
078113-36-7
9,940,969
(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid
CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O
InChI=1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36(54)45-26-21-20-22-33(43(60)61)48-37(55)25-24-32(40(44)57)49-41(58)29(2)46-42(59)30(3)62-39(38(56)35(53)28-51)34(27-50)47-31(4)52/h27,29-30,32-35,38-39,51,53,56H,5-26,28H2,1-4H3,(H2,44,57)(H,45,54)(H,46,59)(H,47,52)(H,48,55)(H,49,58)(H,60,61)/t29-,30+...
IKSJCVFYCIKDTB-GZZWOGMVSA-N
C43H78N6O13
887.1
886.562687
3.6
313
1,340
0
10
13
39
62
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
AZELANITRILE
001675-69-0
74,295
nonanedinitrile
C(CCCC#N)CCCC#N
InChI=1S/C9H14N2/c10-8-6-4-2-1-3-5-7-9-11/h1-7H2
QXOYPGTWWXJFDI-UHFFFAOYSA-N
C9H14N2
150.22
150.115699
1.2
47.6
146
0
0
2
6
11
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
LEUPEPTIN
024365-47-7
5,284,408
(2S)-2-acetamido-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C
InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15?,16-,17-/m0/s1
GDBQQVLCIARPGH-BSOSBYQFSA-N
C20H38N6O4
426.6
426.295454
0.4
169
602
0
5
5
14
30
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
LANTHANUM OXALATE
014895-97-7
164,654
bis(lanthanum(3+));oxalate
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[La+3].[La+3]
InChI=1S/3C2H2O4.2La/c3*3-1(4)2(5)6;;/h3*(H,3,4)(H,5,6);;/q;;;2*+3/p-6
OXHNIMPTBAKYRS-UHFFFAOYSA-H
C6La2O12
541.87
541.7517
null
241
60
0
0
12
0
20
null
null
0
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
CUPROUS BROMIDE
007787-70-4
24,593
bromocopper
[Cu]Br
InChI=1S/BrH.Cu/h1H;/q;+1/p-1
NKNDPYCGAZPOFS-UHFFFAOYSA-M
BrCu
143.45
141.84793
null
0
2
0
0
0
0
2
null
1345 °C
1
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1