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
TANTALUM BORIDE
012007-35-1
9,815,613
null
[B].[B].[Ta]
InChI=1S/2B.Ta
JEUVAEBWTRCMTB-UHFFFAOYSA-N
B2Ta
202.57
202.96661
null
0
0
0
0
0
0
3
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM 2-BROMOETHANESULFONATE
004263-52-9
23,666,797
sodium 2-bromoethanesulfonate
C(CBr)S(=O)(=O)[O-].[Na+]
InChI=1S/C2H5BrO3S.Na/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);/q;+1/p-1
HNFOAHXBHLWKNF-UHFFFAOYSA-M
C2H4BrNaO3S
211.01
209.89622
null
65.6
125
0
0
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
1,2-HEXANEDIOL
006920-22-5
94,335
hexane-1,2-diol
CCCCC(CO)O
InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3
FHKSXSQHXQEMOK-UHFFFAOYSA-N
C6H14O2
118.17
118.09938
0.7
40.5
45
0
2
2
4
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAMETHYLPHOSPHONIUM BROMIDE
004519-28-2
357,594
tetramethylphosphanium bromide
C[P+](C)(C)C.[Br-]
InChI=1S/C4H12P.BrH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1
ZTXFOCMYRCGSMU-UHFFFAOYSA-M
C4H12BrP
171.02
169.986
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
SODIUM HEPTANESULFONATE
022767-50-6
23,672,332
sodium heptane-1-sulfonate
CCCCCCCS(=O)(=O)[O-].[Na+]
InChI=1S/C7H16O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1
REFMEZARFCPESH-UHFFFAOYSA-M
C7H15NaO3S
202.25
202.06396
null
65.6
172
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
L-NORVALINE
006600-40-4
65,098
(2S)-2-aminopentanoic acid
CCC[C@@H](C(=O)O)N
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
SNDPXSYFESPGGJ-BYPYZUCNSA-N
C5H11NO2
117.15
117.078979
-2.1
63.3
82
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
DIETHYLENE GLYCOL DIMETHACRYLATE
002358-84-1
16,891
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CC(=C)C(=O)OCCOCCOC(=O)C(=C)C
InChI=1S/C12H18O5/c1-9(2)11(13)16-7-5-15-6-8-17-12(14)10(3)4/h1,3,5-8H2,2,4H3
XFCMNSHQOZQILR-UHFFFAOYSA-N
C12H18O5
242.27
242.115424
1.8
61.8
276
0
0
5
10
17
null
120-125 °C at 0.27 kPa
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
DIMETHYLDIOCTADECYLAMMONIUM BROMIDE
003700-67-2
77,293
dimethyl(dioctadecyl)azanium bromide
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Br-]
InChI=1S/C38H80N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1
PSLWZOIUBRXAQW-UHFFFAOYSA-M
C38H80BrN
631
629.54741
null
0
390
0
0
1
34
40
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-DIETHYLAMINOETHANETHIOL HYDROCHLORIDE
001942-52-5
16,031
2-(diethylamino)ethanethiol;hydrochloride
CCN(CC)CCS.Cl
InChI=1S/C6H15NS.ClH/c1-3-7(4-2)5-6-8;/h8H,3-6H2,1-2H3;1H
QAXLTZBBDSDRPW-UHFFFAOYSA-N
C6H16ClNS
169.72
169.069198
null
4.2
43
0
2
2
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
IRON DISILICIDE
012022-99-0
6,336,880
null
[Si]=[Fe]=[Si]
InChI=1S/Fe.2Si
JRACIMOSEUMYIP-UHFFFAOYSA-N
FeSi2
112.02
111.888789
null
0
18
0
0
0
0
3
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXACOSANE
000630-01-3
12,407
hexacosane
CCCCCCCCCCCCCCCCCCCCCCCCCC
InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
HMSWAIKSFDFLKN-UHFFFAOYSA-N
C26H54
366.7
366.422552
13.7
0
196
0
0
0
23
26
null
774 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
STEARIC ANHYDRIDE
000638-08-4
69,485
octadecanoyl octadecanoate
CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChI=1S/C36H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
WVJVHUWVQNLPCR-UHFFFAOYSA-N
C36H70O3
550.9
550.532496
16.7
43.4
458
0
0
3
34
39
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAHEPTYLAMMONIUM IODIDE
003535-83-9
77,071
tetraheptylazanium iodide
CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[I-]
InChI=1S/C28H60N.HI/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
KCSOHLKZTZMKQA-UHFFFAOYSA-M
C28H60IN
537.7
537.37705
null
0
237
0
0
1
24
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHYL STEARATE
000111-61-5
8,122
ethyl octadecanoate
CCCCCCCCCCCCCCCCCC(=O)OCC
InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
MVLVMROFTAUDAG-UHFFFAOYSA-N
C20H40O2
312.5
312.302831
8.9
26.3
226
0
0
2
18
22
null
213.00 to 215.00 °C. @ 15.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
RHENIUM(V) CHLORIDE
013596-35-5
83,602
pentachlororhenium
Cl[Re](Cl)(Cl)(Cl)Cl
InChI=1S/5ClH.Re/h5*1H;/q;;;;;+5/p-5
XZQYTGKSBZGQMO-UHFFFAOYSA-I
Cl5Re
363.5
363.797066
null
0
37
0
0
0
0
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM 1-OCTANESULFONATE
005324-84-5
45,052,255
null
CCCCCCCCS(=O)(=O)O.[Na]
InChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);
QXFHPLPMTXEJPV-UHFFFAOYSA-N
C8H18NaO3S
217.28
217.087435
null
62.8
179
0
1
3
7
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NEODYMIUM CARBONATE HYDRATE
038245-38-4
217,202
bis(neodymium(3+));tricarbonate;hydrate
C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].O.[Nd+3].[Nd+3]
InChI=1S/3CH2O3.2Nd.H2O/c3*2-1(3)4;;;/h3*(H2,2,3,4);;;1H2/q;;;2*+3;/p-6
CZXBEKQIOBCHSG-UHFFFAOYSA-H
C3H2Nd2O10
486.53
483.78262
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
POTASSIUM HEXABROMOIRIDIUM(IV)
019121-78-9
44,145,258
potassium hexabromoiridium(2-)
[K+].Br[Ir-2](Br)(Br)(Br)(Br)Br
InChI=1S/6BrH.Ir.K/h6*1H;;/q;;;;;;+4;+1/p-6
VDMKTHFWLONNCP-UHFFFAOYSA-H
Br6IrK-
710.7
711.43051
null
0
62
-1
0
1
0
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TES
007365-44-8
81,831
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid
C(CS(=O)(=O)O)NC(CO)(CO)CO
InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)
JOCBASBOOFNAJA-UHFFFAOYSA-N
C6H15NO6S
229.25
229.062008
-5.8
135
233
0
5
7
7
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAHEXYLAMMONIUM CHLORIDE
005922-92-9
80,021
tetrahexylazanium chloride
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Cl-]
InChI=1S/C24H52N.ClH/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;1H/q+1;/p-1
ODTSDWCGLRVBHJ-UHFFFAOYSA-M
C24H52ClN
390.1
389.378828
null
0
195
0
0
1
20
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DISODIUM IMINODIACETATE MONOHYDRATE
017593-73-6
12,520,792
disodium;2-(carboxylatomethylamino)acetate;hydrate
C(C(=O)[O-])NCC(=O)[O-].O.[Na+].[Na+]
InChI=1S/C4H7NO4.2Na.H2O/c6-3(7)1-5-2-4(8)9;;;/h5H,1-2H2,(H,6,7)(H,8,9);;;1H2/q;2*+1;/p-2
YSBGCHXLMBAKPV-UHFFFAOYSA-L
C4H7NNa2O5
195.08
195.011961
null
93.3
96
0
2
6
2
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
YTTERBIUM BROMIDE
013759-89-2
83,708
tribromoytterbium
Br[Yb](Br)Br
InChI=1S/3BrH.Yb/h3*1H;/q;;;+3/p-3
QNLXXQBCQYDKHD-UHFFFAOYSA-K
Br3Yb
412.76
412.69183
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TUNGSTEN SULFIDE
012138-09-9
82,938
bis(sulfanylidene)tungsten
S=[W]=S
InChI=1S/2S.W
ITRNXVSDJBHYNJ-UHFFFAOYSA-N
S2W
248
247.895076
null
64.2
18
0
0
2
0
3
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM THIOSULFATE
010294-66-3
61,501
dipotassium;dioxido-oxo-sulfanylidene-lambda6-sulfane
[O-]S(=O)(=S)[O-].[K+].[K+]
InChI=1S/2K.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
FGRVOLIFQGXPCT-UHFFFAOYSA-L
K2O3S2
190.33
189.856299
null
104
82
0
0
4
0
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
THULIUM TRIBROMIDE
014456-51-0
84,454
thulium(3+) tribromide
[Br-].[Br-].[Br-].[Tm+3]
InChI=1S/3BrH.Tm/h3*1H;/q;;;+3/p-3
HQSWGSFQSCMHFQ-UHFFFAOYSA-K
Br3Tm
408.65
407.68718
null
0
0
0
0
3
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,4-DIIODOBUTANE
000628-21-7
12,337
1,4-diiodobutane
C(CCI)CI
InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2
ROUYUBHVBIKMQO-UHFFFAOYSA-N
C4H8I2
309.92
309.87155
3.6
0
17
0
0
0
3
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SILVER (1) SULFITE
013465-98-0
3,084,149
disilver;sulfite
[O-]S(=O)[O-].[Ag+].[Ag+]
InChI=1S/2Ag.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2
WYCFMBAHFPUBDS-UHFFFAOYSA-L
Ag2O3S
295.8
295.76666
null
82.4
18
0
0
4
0
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXADECYLTRI-N-BUTYLPHOSPHONIUM BROMIDE
014937-45-2
84,716
tributyl(hexadecyl)phosphanium bromide
CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-]
InChI=1S/C28H60P.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
RYVBINGWVJJDPU-UHFFFAOYSA-M
C28H60BrP
507.7
506.3616
null
0
277
0
0
1
24
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYL ACETIMIDATE HYDROCHLORIDE
014777-27-6
10,313,100
methyl ethanimidate;hydrochloride
CC(=N)OC.Cl
InChI=1S/C3H7NO.ClH/c1-3(4)5-2;/h4H,1-2H3;1H
WHYJXXISOUGFLJ-UHFFFAOYSA-N
C3H8ClNO
109.55
109.029442
null
33.1
42
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
1,9-DIBROMONONANE
004549-33-1
20,677
1,9-dibromononane
C(CCCCBr)CCCCBr
InChI=1S/C9H18Br2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2
WGAXVZXBFBHLMC-UHFFFAOYSA-N
C9H18Br2
286.05
285.97548
5.3
0
56
0
0
0
8
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
YTTERBIUM TRICHLORIDE
010361-91-8
61,510
trichloroytterbium
Cl[Yb](Cl)Cl
InChI=1S/3ClH.Yb/h3*1H;/q;;;+3/p-3
CKLHRQNQYIJFFX-UHFFFAOYSA-K
Cl3Yb
279.4
278.845426
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
EUROPIUM SULFATE OCTAHYDRATE
010031-55-7
25,021,676
bis(europium(3+));trisulfate;octahydrate
O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Eu+3].[Eu+3]
InChI=1S/2Eu.3H2O4S.8H2O/c;;3*1-5(2,3)4;;;;;;;;/h;;3*(H2,1,2,3,4);8*1H2/q2*+3;;;;;;;;;;;/p-6
PGDXJFDXKJLVTJ-UHFFFAOYSA-H
Eu2H16O20S3
736.2
735.7808
null
274
62
0
8
20
0
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SAMARIUM TRICHLORIDE
010361-82-7
61,508
trichlorosamarium
Cl[Sm](Cl)Cl
InChI=1S/3ClH.Sm/h3*1H;/q;;;+3/p-3
BHXBZLPMVFUQBQ-UHFFFAOYSA-K
Cl3Sm
256.7
256.8263
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ETHYLADIPATE
000626-86-8
12,295
6-ethoxy-6-oxohexanoic acid
CCOC(=O)CCCCC(=O)O
InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)
UZNLHJCCGYKCIL-UHFFFAOYSA-N
C8H14O4
174.19
174.089209
0.6
63.6
153
0
1
4
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
8-BROMO-1-OCTENE
002695-48-9
75,907
8-bromooct-1-ene
C=CCCCCCCBr
InChI=1S/C8H15Br/c1-2-3-4-5-6-7-8-9/h2H,1,3-8H2
SNMOMUYLFLGQQS-UHFFFAOYSA-N
C8H15Br
191.11
190.03571
3.9
0
59
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
1,3-DIBROMOBUTANE
000107-80-2
7,889
1,3-dibromobutane
CC(CCBr)Br
InChI=1S/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3
XZNGUVQDFJHPLU-UHFFFAOYSA-N
C4H8Br2
215.91
215.89723
2.5
0
28
0
0
0
2
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
IMINODIACETIC ACID
000142-73-4
8,897
2-(carboxymethylamino)acetic acid
C(C(=O)O)NCC(=O)O
InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
NBZBKCUXIYYUSX-UHFFFAOYSA-N
C4H7NO4
133.1
133.037508
-3.3
86.6
108
0
3
5
4
9
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
L-PENICILLAMINE
001113-41-3
92,863
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid
CC(C)([C@@H](C(=O)O)N)S
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1
VVNCNSJFMMFHPL-GSVOUGTGSA-N
C5H11NO2S
149.21
149.05105
-1.8
64.3
124
0
3
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
1,8-DIBROMOOCTANE
004549-32-0
78,310
1,8-dibromooctane
C(CCCCBr)CCCBr
InChI=1S/C8H16Br2/c9-7-5-3-1-2-4-6-8-10/h1-8H2
DKEGCUDAFWNSSO-UHFFFAOYSA-N
C8H16Br2
272.02
271.95983
4.3
0
47
0
0
0
7
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYL 5-BROMOVALERATE
005454-83-1
79,557
methyl 5-bromopentanoate
COC(=O)CCCCBr
InChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
RAVVJKCSZXAIQP-UHFFFAOYSA-N
C6H11BrO2
195.05
193.99424
1.9
26.3
83
0
0
2
5
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
YTTERBIUM SULFATE OCTAHYDRATE
010034-98-7
25,022,290
bis(ytterbium(3+));trisulfate;octahydrate
O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Yb+3].[Yb+3]
InChI=1S/3H2O4S.8H2O.2Yb/c3*1-5(2,3)4;;;;;;;;;;/h3*(H2,1,2,3,4);8*1H2;;/q;;;;;;;;;;;2*+3/p-6
MDOSIOHMOWGVIM-UHFFFAOYSA-H
H16O20S3Yb2
778.4
777.814961
null
274
62
0
8
20
0
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-IODODECANE
002050-77-3
16,314
1-iododecane
CCCCCCCCCCI
InChI=1S/C10H21I/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3
SKIDNYUZJPMKFC-UHFFFAOYSA-N
C10H21I
268.18
268.0688
6.3
0
61
0
0
0
8
11
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
BES
010191-18-1
73,243
2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid
C(CO)N(CCO)CCS(=O)(=O)O
InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)
AJTVSSFTXWNIRG-UHFFFAOYSA-N
C6H15NO5S
213.25
213.067094
-4.5
106
204
0
3
6
7
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(+-)-3-OCTANOL
020296-29-1
11,527
octan-3-ol
CCCCCC(CC)O
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
NMRPBPVERJPACX-UHFFFAOYSA-N
C8H18O
130.23
130.135765
2.8
20.2
52
0
1
1
5
9
null
173.00 to 175.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TRANS,TRANS-MUCONIC ACID
003588-17-8
5,356,793
(2E,4E)-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-ZPUQHVIOSA-N
C6H6O4
142.11
142.026609
0.2
74.6
168
0
2
4
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
UNDECANOIC ACID
000112-37-8
8,180
undecanoic acid
CCCCCCCCCCC(=O)O
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
ZDPHROOEEOARMN-UHFFFAOYSA-N
C11H22O2
186.29
186.16198
3.7
37.3
121
0
1
2
9
13
greater than 230 °F (USCG, 1999)
442.2 °F at 160 mmHg (USCG, 1999)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIZMA MALEATE
072200-76-1
6,450,418
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(Z)-but-2-enedioic acid
C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.C(=C\C(=O)O)\C(=O)O
InChI=1S/2C4H11NO3.C4H4O4/c2*5-4(1-6,2-7)3-8;5-3(6)1-2-4(7)8/h2*6-8H,1-3,5H2;1-2H,(H,5,6)(H,7,8)/b;;2-1-
POSZUTFLHGNLHX-KSBRXOFISA-N
C12H26N2O10
358.34
358.158745
null
248
173
0
10
12
8
24
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
FERRIC AMMONIUM CITRATE
001185-57-5
118,984,355
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;iron(3+)
C(C(=O)O)C(CC(=O)O)(C(=O)O)O.N.[Fe+3]
InChI=1S/C6H8O7.Fe.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3/q;+3;
FRHBOQMZUOWXQL-UHFFFAOYSA-N
C6H11FeNO7+3
265
264.988487
null
133
227
3
5
8
5
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ETHYLENEDIAMINETETRAACETIC ACID, TRISODIUM SALT HYDRATE
085715-60-2
16,211,179
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;hydrate
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.[Na+].[Na+].[Na+]
InChI=1S/C10H16N2O8.3Na.H2O/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);;;;1H2/q;3*+1;/p-3
KKTNQJMZBPLVKM-UHFFFAOYSA-K
C10H15N2Na3O9
376.2
376.047063
null
165
351
0
2
11
8
24
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DL-2,3-DIHYDROXYPROPANOIC ACID HEMICALCIUM SALT, DIHYDRATE
067525-74-0
17,749,233
calcium;bis(2,3-dihydroxypropanoate);dihydrate
C(C(C(=O)[O-])O)O.C(C(C(=O)[O-])O)O.O.O.[Ca+2]
InChI=1S/2C3H6O4.Ca.2H2O/c2*4-1-2(5)3(6)7;;;/h2*2,4-5H,1H2,(H,6,7);;2*1H2/q;;+2;;/p-2
OKEVQKKVYQHNFW-UHFFFAOYSA-L
C6H14CaO10
286.25
286.021288
null
163
63
0
6
10
2
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SILICOTUNGSTIC ACID, HYDRATE
012027-43-9
91,667,950
silicic acid;dodecakis(trioxotungsten);hydrate
O.O[Si](O)(O)O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O
InChI=1S/H4O4Si.H2O.36O.12W/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4H;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
ACTPFSYIGLFGLY-UHFFFAOYSA-N
H6O41SiW12
2,896.2
2,895.22727
null
696
81
0
5
41
0
54
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,1,2,2-TETRAFLUOROETHANE
000359-35-3
9,667
1,1,2,2-tetrafluoroethane
C(C(F)F)(F)F
InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H
WXGNWUVNYMJENI-UHFFFAOYSA-N
C2H2F4
102.03
102.009263
1.9
0
26
0
0
4
1
6
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
NONADECANOIC ACID
000646-30-0
12,591
nonadecanoic acid
CCCCCCCCCCCCCCCCCCC(=O)O
InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)
ISYWECDDZWTKFF-UHFFFAOYSA-N
C19H38O2
298.5
298.287181
8
37.3
214
0
1
2
17
21
null
300.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,11-UNDECANEDICARBOXYLIC ACID
000505-52-2
10,458
tridecanedioic acid
C(CCCCCC(=O)O)CCCCCC(=O)O
InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
DXNCZXXFRKPEPY-UHFFFAOYSA-N
C13H24O4
244.33
244.167459
3.7
74.6
191
0
2
4
12
17
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
UNDECANEDIOIC ACID
001852-04-6
15,816
undecanedioic acid
C(CCCCC(=O)O)CCCCC(=O)O
InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
LWBHHRRTOZQPDM-UHFFFAOYSA-N
C11H20O4
216.27
216.136159
2.7
74.6
169
0
2
4
10
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2,3-DIMETHYLSUCCINIC ACID
013545-04-5
11,848
2,3-dimethylbutanedioic acid
CC(C(C)C(=O)O)C(=O)O
InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
KLZYRCVPDWTZLH-UHFFFAOYSA-N
C6H10O4
146.14
146.057909
0.4
74.6
134
0
2
4
3
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-DIIODOPROPANE
000627-31-6
12,314
1,3-diiodopropane
C(CI)CI
InChI=1S/C3H6I2/c4-2-1-3-5/h1-3H2
AAAXMNYUNVCMCJ-UHFFFAOYSA-N
C3H6I2
295.89
295.8559
3
0
12
0
0
0
2
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEPTADECANOIC ACID
000506-12-7
10,465
heptadecanoic acid
CCCCCCCCCCCCCCCCC(=O)O
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
KEMQGTRYUADPNZ-UHFFFAOYSA-N
C17H34O2
270.5
270.25588
6.9
37.3
190
0
1
2
15
19
null
363.00 to 364.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PIMELIC ACID
000111-16-0
385
heptanedioic acid
C(CCC(=O)O)CCC(=O)O
InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
WLJVNTCWHIRURA-UHFFFAOYSA-N
C7H12O4
160.17
160.073559
0.5
74.6
125
0
2
4
6
11
null
342.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-CITRULLINE
000372-75-8
9,750
(2S)-2-amino-5-(carbamoylamino)pentanoic acid
C(C[C@@H](C(=O)O)N)CNC(=O)N
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
RHGKLRLOHDJJDR-BYPYZUCNSA-N
C6H13N3O3
175.19
175.095691
-4.3
118
171
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
0
1-HEXADECANESULFONIC ACID, SODIUM SALT
015015-81-3
23,665,769
sodium hexadecane-1-sulfonate
CCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChI=1S/C16H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1
PNGBYKXZVCIZRN-UHFFFAOYSA-M
C16H33NaO3S
328.5
328.20481
null
65.6
286
0
0
3
15
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
D-ISOLEUCINE
000319-78-8
76,551
(2R,3R)-2-amino-3-methylpentanoic acid
CC[C@@H](C)[C@H](C(=O)O)N
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1
AGPKZVBTJJNPAG-RFZPGFLSSA-N
C6H13NO2
131.17
131.094629
-1.7
63.3
103
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
N,N-ETHYLENE BISSTEARAMIDE
000110-30-5
8,044
N-[2-(octadecanoylamino)ethyl]octadecanamide
CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC
InChI=1S/C38H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,41)(H,40,42)
RKISUIUJZGSLEV-UHFFFAOYSA-N
C38H76N2O2
593
592.59068
15.7
58.2
503
0
2
2
35
42
280 °C o.c.
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
D-ALANINE
000338-69-2
71,080
(2R)-2-aminopropanoic acid
C[C@H](C(=O)O)N
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
QNAYBMKLOCPYGJ-UWTATZPHSA-N
C3H7NO2
89.09
89.047678
-3
63.3
61
0
2
3
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
D-ASPARTIC ACID
001783-96-6
83,887
(2R)-2-aminobutanedioic acid
C([C@H](C(=O)O)N)C(=O)O
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
CKLJMWTZIZZHCS-UWTATZPHSA-N
C4H7NO4
133.1
133.037508
-2.8
101
133
0
3
5
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-BROMOPROPYLAMINE HYDROBROMIDE
005003-71-4
78,701
3-bromopropan-1-amine;hydrobromide
C(CN)CBr.Br
InChI=1S/C3H8BrN.BrH/c4-2-1-3-5;/h1-3,5H2;1H
PQIYSSSTRHVOBW-UHFFFAOYSA-N
C3H9Br2N
218.92
218.90813
null
26
16
0
2
1
2
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIETHYL ETHYLIDENEMALONATE
001462-12-0
73,831
diethyl 2-ethylidenepropanedioate
CCOC(=O)C(=CC)C(=O)OCC
InChI=1S/C9H14O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4H,5-6H2,1-3H3
LBBAWVLUOZVYCC-UHFFFAOYSA-N
C9H14O4
186.2
186.089209
1.9
52.6
198
0
0
4
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIETHYL METHYLMALONATE
000609-08-5
11,857
diethyl 2-methylpropanedioate
CCOC(=O)C(C)C(=O)OCC
InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3
UPQZOUHVTJNGFK-UHFFFAOYSA-N
C8H14O4
174.19
174.089209
1.4
52.6
146
0
0
4
6
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,6-DIIODOHEXANE
000629-09-4
12,373
1,6-diiodohexane
C(CCCI)CCI
InChI=1S/C6H12I2/c7-5-3-1-2-4-6-8/h1-6H2
QLIMAARBRDAYGQ-UHFFFAOYSA-N
C6H12I2
337.97
337.90285
4.6
0
31
0
0
0
5
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,8-DIIODOOCTANE
024772-63-2
90,605
1,8-diiodooctane
C(CCCCI)CCCI
InChI=1S/C8H16I2/c9-7-5-3-1-2-4-6-8-10/h1-8H2
KZDTZHQLABJVLE-UHFFFAOYSA-N
C8H16I2
366.02
365.93415
5.7
0
47
0
0
0
7
10
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
1,5-DIIODOPENTANE
000628-77-3
12,354
1,5-diiodopentane
C(CCI)CCI
InChI=1S/C5H10I2/c6-4-2-1-3-5-7/h1-5H2
IAEOYUUPFYJXHN-UHFFFAOYSA-N
C5H10I2
323.94
323.8872
4.1
0
25
0
0
0
4
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DULCITOL
000608-66-2
11,850
(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol
C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
FBPFZTCFMRRESA-GUCUJZIJSA-N
C6H14O6
182.17
182.079038
-3.1
121
105
0
6
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
L-HOMOSERINE
000672-15-1
12,647
(2S)-2-amino-4-hydroxybutanoic acid
C(CO)[C@@H](C(=O)O)N
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
UKAUYVFTDYCKQA-VKHMYHEASA-N
C4H9NO3
119.12
119.058243
-4.4
83.6
83
0
3
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
(R)-(+)-3-METHYLADIPIC ACID
000623-82-5
2,723,701
(3R)-3-methylhexanedioic acid
C[C@H](CCC(=O)O)CC(=O)O
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1
SYEOWUNSTUDKGM-RXMQYKEDSA-N
C7H12O4
160.17
160.073559
0.4
74.6
153
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
14-METHYLPENTADECANOIC ACID
004669-02-7
36,247
14-methylpentadecanoic acid
CC(C)CCCCCCCCCCCCC(=O)O
InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
ZONJATNKKGGVSU-UHFFFAOYSA-N
C16H32O2
256.42
256.24023
6.1
37.3
188
0
1
2
13
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
D-SERINE
000312-84-5
71,077
(2R)-2-amino-3-hydroxypropanoic acid
C([C@H](C(=O)O)N)O
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1
MTCFGRXMJLQNBG-UWTATZPHSA-N
C3H7NO3
105.09
105.042593
-3.1
83.6
72
0
3
4
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DL-SERINE METHYL ESTER HCL
005619-04-5
517,373
methyl 2-amino-3-hydroxypropanoate;hydrochloride
COC(=O)C(CO)N.Cl
InChI=1S/C4H9NO3.ClH/c1-8-4(7)3(5)2-6;/h3,6H,2,5H2,1H3;1H
NDBQJIBNNUJNHA-UHFFFAOYSA-N
C4H10ClNO3
155.58
155.034921
null
72.6
83
0
3
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-SERINE METHYL ESTER HCL
005680-80-8
2,723,730
methyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
COC(=O)[C@H](CO)N.Cl
InChI=1S/C4H9NO3.ClH/c1-8-4(7)3(5)2-6;/h3,6H,2,5H2,1H3;1H/t3-;/m0./s1
NDBQJIBNNUJNHA-DFWYDOINSA-N
C4H10ClNO3
155.58
155.034921
null
72.6
83
0
3
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
TRIETHYL PHOSPHONOACETATE
000867-13-0
13,345
ethyl 2-diethoxyphosphorylacetate
CCOC(=O)CP(=O)(OCC)OCC
InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3
GGUBFICZYGKNTD-UHFFFAOYSA-N
C8H17O5P
224.19
224.081361
0.5
61.8
206
0
0
5
8
14
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
L-ETHIONINE
013073-35-3
25,674
(2S)-2-amino-4-ethylsulfanylbutanoic acid
CCSCC[C@@H](C(=O)O)N
InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
GGLZPLKKBSSKCX-YFKPBYRVSA-N
C6H13NO2S
163.24
163.0667
-1.5
88.6
108
0
2
4
5
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SPERMIDINE PHOSPHATE
049721-50-8
39,519
bis(4-azaniumylbutyl(3-azaniumylpropyl)azanium);hydrogen phosphate
C(CC[NH2+]CCC[NH3+])C[NH3+].C(CC[NH2+]CCC[NH3+])C[NH3+].OP(=O)([O-])[O-].OP(=O)([O-])[O-].OP(=O)([O-])[O-]
InChI=1S/2C7H19N3.3H3O4P/c2*8-4-1-2-6-10-7-3-5-9;3*1-5(2,3)4/h2*10H,1-9H2;3*(H3,1,2,3,4)
RQFVSMCFDFGRDX-UHFFFAOYSA-N
C14H47N6O12P3
584.48
584.246482
null
394
103
0
9
12
14
35
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
3-(TRIMETHYLSILYL)PROPIONIC ACID, SODIUM SALT
037013-20-0
23,666,333
sodium 3-trimethylsilylpropanoate
C[Si](C)(C)CCC(=O)[O-].[Na+]
InChI=1S/C6H14O2Si.Na/c1-9(2,3)5-4-6(7)8;/h4-5H2,1-3H3,(H,7,8);/q;+1/p-1
OIIWPAYIXDCDNL-UHFFFAOYSA-M
C6H13NaO2Si
168.24
168.058251
null
40.1
109
0
0
2
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIMETHYL PIMELIMIDATE DIHYDROCHLORIDE
058537-94-3
11,402,688
dimethyl heptanediimidate;dihydrochloride
COC(=N)CCCCCC(=N)OC.Cl.Cl
InChI=1S/C9H18N2O2.2ClH/c1-12-8(10)6-4-3-5-7-9(11)13-2;;/h10-11H,3-7H2,1-2H3;2*1H
LRHXBHUTQWIZTN-UHFFFAOYSA-N
C9H20Cl2N2O2
259.17
258.090183
null
66.2
151
0
4
4
8
15
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
ETHYL NITROACETATE
000626-35-7
69,379
ethyl 2-nitroacetate
CCOC(=O)C[N+](=O)[O-]
InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3
FTKASJMIPSSXBP-UHFFFAOYSA-N
C4H7NO4
133.1
133.037508
0.5
72.1
116
0
0
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
SUCCINIC ACID DISODIUM HEXAHYDRATE
006106-21-4
3,083,938
disodium;butanedioate;hexahydrate
C(CC(=O)[O-])C(=O)[O-].O.O.O.O.O.O.[Na+].[Na+]
InChI=1S/C4H6O4.2Na.6H2O/c5-3(6)1-2-4(7)8;;;;;;;;/h1-2H2,(H,5,6)(H,7,8);;;6*1H2/q;2*+1;;;;;;/p-2
ZBTUYCUNQBRXOR-UHFFFAOYSA-L
C4H16Na2O10
270.14
270.053885
null
86.3
81
0
6
10
1
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
AMMONIUM PARATUNGSTATE
011120-25-5
90,478,577
decaazanium;hexakis(dioxido(dioxo)tungsten);hydron;hexakis(trioxotungsten)
[H+].[H+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[O-][W](=O)(=O)[O-].[O-][W](=O)(=O)[O-].[O-][W](=O)(=O)[O-].[O-][W](=O)(=O)[O-].[O-][W](=O)(=O)[O-].[O-][W](=O)(=O)[O-].O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O
InChI=1S/10H3N.42O.12W/h10*1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;12*-1;;;;;;;;;;;;/p+12
XAYGUHUYDMLJJV-UHFFFAOYSA-Z
H42N10O42W12
3,060.5
3,059.5577
null
799
124
0
12
42
0
64
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ARACHIDIC ACID
000506-30-9
10,467
icosanoic acid
CCCCCCCCCCCCCCCCCCCC(=O)O
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
VKOBVWXKNCXXDE-UHFFFAOYSA-N
C20H40O2
312.5
312.302831
8.5
37.3
226
0
1
2
18
22
null
328.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DICHLOROMETHANE-D2
001665-00-5
160,586
dichloro(dideuterio)methane
[2H]C([2H])(Cl)Cl
InChI=1S/CH2Cl2/c2-1-3/h1H2/i1D2
YMWUJEATGCHHMB-DICFDUPASA-N
CH2Cl2
86.94
85.965909
1.5
0
2
0
0
0
0
3
null
null
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
1
0
1
1
PHOSPHOMOLYBDIC ACID SODIUM SALT
001313-30-0
91,617,588
trisodium;dodecakis(trioxomolybdenum);phosphate
[O-]P(=O)([O-])[O-].O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.[Na+].[Na+].[Na+]
InChI=1S/12Mo.3Na.H3O4P.36O/c;;;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3
TXYKAWLFCATKDB-UHFFFAOYSA-K
Mo12Na3O40P
1,891.3
1,889.609073
null
701
98
0
0
40
0
56
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PHYTOL
000150-86-7
5,280,435
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
BOTWFXYSPFMFNR-PYDDKJGSSA-N
C20H40O
296.5
296.307916
8.2
20.2
255
0
1
1
13
21
null
202.00 to 204.00 °C. @ 10.00 mm Hg
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
10-UNDECYNOIC ACID
002777-65-3
31,039
undec-10-ynoic acid
C#CCCCCCCCCC(=O)O
InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h1H,3-10H2,(H,12,13)
OAOUTNMJEFWJPO-UHFFFAOYSA-N
C11H18O2
182.26
182.13068
3.3
37.3
176
0
1
2
8
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAHEXYLAMMONIUM IODIDE
002138-24-1
75,056
tetrahexylazanium iodide
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[I-]
InChI=1S/C24H52N.HI/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;1H/q+1;/p-1
VRKHAMWCGMJAMI-UHFFFAOYSA-M
C24H52IN
481.6
481.31445
null
0
195
0
0
1
20
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GADOLINIUM(III) CHLORIDE HEXAHYDRATE
013450-84-5
197,915
gadolinium(3+);trichloride;hexahydrate
O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Gd+3]
InChI=1S/3ClH.Gd.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3
PNYPSKHTTCTAMD-UHFFFAOYSA-K
Cl3GdH12O6
371.7
370.89406
null
6
0
0
6
9
0
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PERFLUOROTRIBUTYLAMINE
000311-89-7
9,397
1,1,2,2,3,3,4,4,4-nonafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine
C(C(C(F)(F)F)(F)F)(C(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33
RVZRBWKZFJCCIB-UHFFFAOYSA-N
C12F27N
671.09
670.959959
9.9
3.2
792
0
0
28
9
40
null
178 °C
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM HEXACHLOROPALLADATE(IV)
016919-73-6
61,852
dipotassium;hexachloropalladium(2-)
Cl[Pd-2](Cl)(Cl)(Cl)(Cl)Cl.[K+].[K+]
InChI=1S/6ClH.2K.Pd/h6*1H;;;/q;;;;;;2*+1;+4/p-6
OEDRXJBJMMJUSV-UHFFFAOYSA-H
Cl6K2Pd
397.3
395.64106
null
0
62
0
0
1
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
RHENIUM(III) CHLORIDE
013569-63-6
83,581
trichlororhenium
Cl[Re](Cl)Cl
InChI=1S/3ClH.Re/h3*1H;/q;;;+3/p-3
LOIHSHVELSAXQN-UHFFFAOYSA-K
Cl3Re
292.56
291.86231
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DL-A-HYDROXYPALMITIC ACID
000764-67-0
92,836
2-hydroxyhexadecanoic acid
CCCCCCCCCCCCCCC(C(=O)O)O
InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
JGHSBPIZNUXPLA-UHFFFAOYSA-N
C16H32O3
272.42
272.235145
6.4
57.5
204
0
2
3
14
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
BIS-TRIS PROPANE
064431-96-5
125,132
2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
C(CNC(CO)(CO)CO)CNC(CO)(CO)CO
InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2
HHKZCCWKTZRCCL-UHFFFAOYSA-N
C11H26N2O6
282.33
282.179087
-4.6
145
183
0
8
8
12
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CERIUM(III) ACETYLACETONATE HYDRATE
015653-01-7
6,450,231
cerium(3+);tris((Z)-4-oxopent-2-en-2-olate)
C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Ce+3]
InChI=1S/3C5H8O2.Ce/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-;
PYPNFSVOZBISQN-LNTINUHCSA-K
C15H21CeO6
437.44
437.03926
null
120
90
0
0
6
3
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
1
PERFLUOROHEXYL IODIDE
000355-43-1
67,733
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-iodohexane
C(C(C(C(F)(F)I)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
InChI=1S/C6F13I/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20
BULLJMKUVKYZDJ-UHFFFAOYSA-N
C6F13I
445.95
445.88371
5.4
0
366
0
0
13
4
20
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1