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
Stannane, ((2-ethylhexanoyl)oxy)tributyl
5035-67-6
16,682,812
tributylstannyl 2-ethylhexanoate
CCCCC(CC)C(=O)O[Sn](CCCC)(CCCC)CCCC
InChI=1S/C8H16O2.3C4H9.Sn/c1-3-5-6-7(4-2)8(9)10;3*1-3-4-2;/h7H,3-6H2,1-2H3,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1
NJBLMKDJCMZEJZ-UHFFFAOYSA-M
C20H42O2Sn
433.3
434.220683
null
26.3
270
0
0
2
16
23
null
null
1
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
1
0
Ammonium, (3-cyano-2-hydroxypropyl)trimethyl-, chloride, (+-)-
5238-52-8
199,896
(3-cyano-2-hydroxypropyl)-trimethylazanium chloride
C[N+](C)(C)CC(CC#N)O.[Cl-]
InChI=1S/C7H15N2O.ClH/c1-9(2,3)6-7(10)4-5-8;/h7,10H,4,6H2,1-3H3;1H/q+1;/p-1
ZOYKKWXSDFNANU-UHFFFAOYSA-M
C7H15ClN2O
178.66
178.087291
null
44
139
0
1
3
3
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Butyraldehyde, 3-methoxy-
5281-76-5
98,040
3-methoxybutanal
CC(CC=O)OC
InChI=1S/C5H10O2/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
VVXNMKJDQVBOLT-UHFFFAOYSA-N
C5H10O2
102.13
102.06808
-0.1
26.3
52
0
0
2
3
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
Choline, chloride, hydrogen succinate
5297-17-6
199,935
2-(3-carboxypropanoyloxy)ethyl-trimethylazanium chloride
C[N+](C)(C)CCOC(=O)CCC(=O)O.[Cl-]
InChI=1S/C9H17NO4.ClH/c1-10(2,3)6-7-14-9(13)5-4-8(11)12;/h4-7H2,1-3H3;1H
LDHMZIUMVSRSIK-UHFFFAOYSA-N
C9H18ClNO4
239.69
239.092436
null
63.6
207
0
1
5
7
15
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2-Hexenoic acid, 2-ethyl-
5309-52-4
54,127,227
2-ethyloct-2-enoic acid
CCCCCC=C(CC)C(=O)O
InChI=1S/C10H18O2/c1-3-5-6-7-8-9(4-2)10(11)12/h8H,3-7H2,1-2H3,(H,11,12)
NRVHYRRHQVWXBI-UHFFFAOYSA-N
C10H18O2
170.25
170.13068
3.5
37.3
159
0
1
2
6
12
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2-Pentanol, 1-amino-
5343-35-1
95,299
1-aminopentan-2-ol
CCCC(CN)O
InChI=1S/C5H13NO/c1-2-3-5(7)4-6/h5,7H,2-4,6H2,1H3
ZRUPXAZUXDFLTG-UHFFFAOYSA-N
C5H13NO
103.16
103.099714
-0.1
46.3
39
0
2
2
3
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-Pentanamine, 4-methyl-
5344-20-7
219,608
4-methylpentan-1-amine
CC(C)CCCN
InChI=1S/C6H15N/c1-6(2)4-3-5-7/h6H,3-5,7H2,1-2H3
QVIAMKXOQGCYCV-UHFFFAOYSA-N
C6H15N
101.19
101.12045
1.3
26
33
0
1
1
3
7
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Acetic acid, thiocyanato-, ethyl ester
5349-28-0
21,446
ethyl 2-thiocyanatoacetate
CCOC(=O)CSC#N
InChI=1S/C5H7NO2S/c1-2-8-5(7)3-9-4-6/h2-3H2,1H3
ZRJIGKLTDLURBD-UHFFFAOYSA-N
C5H7NO2S
145.18
145.01975
1.2
75.4
137
0
0
4
4
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Glutaramide, 2,4-dicyano-3-methyl-
5447-66-5
95,498
2,4-dicyano-3-methylpentanediamide
CC(C(C#N)C(=O)N)C(C#N)C(=O)N
InChI=1S/C8H10N4O2/c1-4(5(2-9)7(11)13)6(3-10)8(12)14/h4-6H,1H3,(H2,11,13)(H2,12,14)
XLQBCZSOEGHLAA-UHFFFAOYSA-N
C8H10N4O2
194.19
194.080376
-1.3
134
311
0
2
4
4
14
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2-Butanone, 1-bromo-3,3-dimethyl-
5469-26-1
21,642
1-bromo-3,3-dimethylbutan-2-one
CC(C)(C)C(=O)CBr
InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
SAIRZMWXVJEBMO-UHFFFAOYSA-N
C6H11BrO
179.05
177.99933
2.1
17.1
91
0
0
1
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Isothiocyanic acid, hexamethylene ester
5586-70-9
21,775
1,6-diisothiocyanatohexane
C(CCCN=C=S)CCN=C=S
InChI=1S/C8H12N2S2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
VZZPYUKWXDLMGI-UHFFFAOYSA-N
C8H12N2S2
200.3
200.044191
4.4
88.9
169
0
0
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
2-Octynoic acid
5663-96-7
21,872
oct-2-ynoic acid
CCCCCC#CC(=O)O
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
BQDKCWCMDBMLEH-UHFFFAOYSA-N
C8H12O2
140.18
140.08373
2.8
37.3
159
0
1
2
3
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2-Propen-1-ol, 2-fluoro-
5675-31-0
79,757
2-fluoroprop-2-en-1-ol
C=C(CO)F
InChI=1S/C3H5FO/c1-3(4)2-5/h5H,1-2H2
XEIHLEMBJXRLEI-UHFFFAOYSA-N
C3H5FO
76.07
76.032443
0.1
20.2
42
0
1
2
1
5
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Urea, 1-ethyl-3-hydroxy-
11/2/10
79,787
1-ethyl-3-hydroxyurea
CCNC(=O)NO
InChI=1S/C3H8N2O2/c1-2-4-3(6)5-7/h7H,2H2,1H3,(H2,4,5,6)
PPWNKYXWTZJASD-UHFFFAOYSA-N
C3H8N2O2
104.11
104.058578
-0.8
61.4
64
0
3
2
1
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Acetonitrile, (ethylenedinitrilo)tetra-
5766-67-6
21,984
2-[2-[bis(cyanomethyl)amino]ethyl-(cyanomethyl)amino]acetonitrile
C(CN(CC#N)CC#N)N(CC#N)CC#N
InChI=1S/C10H12N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h5-10H2
FDWRKVKXYZRYOD-UHFFFAOYSA-N
C10H12N6
216.24
216.112344
-0.6
102
314
0
0
6
7
16
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
D-Glucaric acid, calcium salt, hydrate (1:1:4)
5793-89-5
11,954,337
calcium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate;tetrahydrate
[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O.O.O.O.O.[Ca+2]
InChI=1S/C6H10O8.Ca.4H2O/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;;;;;/h1-4,7-10H,(H,11,12)(H,13,14);;4*1H2/q;+2;;;;/p-2/t1-,2-,3-,4+;;;;;/m0...../s1
ZQWFSIZRQANUDA-WQMSYZFBSA-L
C6H16CaO12
320.26
320.026767
null
165
191
0
8
12
3
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Ethylamine, 2-(trimethylsiloxy)-
5804-92-2
22,053
2-trimethylsilyloxyethanamine
C[Si](C)(C)OCCN
InChI=1S/C5H15NOSi/c1-8(2,3)7-5-4-6/h4-6H2,1-3H3
LSSLIYHUUYSCLC-UHFFFAOYSA-N
C5H15NOSi
133.26
133.092291
null
35.3
59
0
1
2
3
8
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
1
3-Butenenitrile, 2-hydroxy-
5809-59-6
22,060
2-hydroxybut-3-enenitrile
C=CC(C#N)O
InChI=1S/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2
WKFMHXZXCCJSJK-UHFFFAOYSA-N
C4H5NO
83.09
83.037114
0.2
44
89
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
Arsonium, tetramethyl-, iodide
5814-20-0
22,064
tetramethylarsanium iodide
C[As+](C)(C)C.[I-]
InChI=1S/C4H12As.HI/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1
KEFJVVFCFZNVQM-UHFFFAOYSA-M
C4H12AsI
261.96
261.91997
null
0
19
0
0
1
0
6
null
null
1
0
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
1
1
Propionic acid, hydrazide
5818-15-5
79,890
propanehydrazide
CCC(=O)NN
InChI=1S/C3H8N2O/c1-2-3(6)5-4/h2,4H2,1H3,(H,5,6)
DXGIRFAFSFKYCF-UHFFFAOYSA-N
C3H8N2O
88.11
88.063663
-0.7
55.1
52
0
2
2
1
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Phosphorodithioic acid, S-((ethylsulfinyl)methyl) O,O-diisopropyl ester
5/4/27
22,083
ethylsulfinylmethylsulfanyl-di(propan-2-yloxy)-sulfanylidene-lambda5-phosphane
CCS(=O)CSP(=S)(OC(C)C)OC(C)C
InChI=1S/C9H21O3PS3/c1-6-16(10)7-15-13(14,11-8(2)3)12-9(4)5/h8-9H,6-7H2,1-5H3
KOTOUBGHZHWCCJ-UHFFFAOYSA-N
C9H21O3PS3
304.4
304.039045
2.7
112
255
0
0
6
8
16
null
null
1
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
Lactic acid, iron(2+) salt (2:1)
5905-52-2
22,197
bis(2-hydroxypropanoate);iron(2+)
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Fe+2]
InChI=1S/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
DKKCQDROTDCQOR-UHFFFAOYSA-L
C6H10FeO6
233.98
233.982674
null
121
53
0
2
6
0
13
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Tris(tridecyl)amine
5910-77-0
80,012
N,N-di(tridecyl)tridecan-1-amine
CCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChI=1S/C39H81N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40(38-35-32-29-26-23-20-17-14-11-8-5-2)39-36-33-30-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3
GDSGXRQXKTWBOS-UHFFFAOYSA-N
C39H81N
564.1
563.636902
18.6
3.2
357
0
0
1
36
40
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
Acetic acid, 2-aminooxy-, methyl ester, hydrochloride
7/8/40
20,546,030
methyl 2-aminooxyacetate;hydrochloride
COC(=O)CON.Cl
InChI=1S/C3H7NO3.ClH/c1-6-3(5)2-7-4;/h2,4H2,1H3;1H
OWANFDCZMBVHJB-UHFFFAOYSA-N
C3H8ClNO3
141.55
141.019271
null
61.6
63
0
2
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
2-Propen-1-ol, 2-chloro-
5976-47-6
80,076
2-chloroprop-2-en-1-ol
C=C(CO)Cl
InChI=1S/C3H5ClO/c1-3(4)2-5/h5H,1-2H2
OSCXYTRISGREIM-UHFFFAOYSA-N
C3H5ClO
92.52
92.002893
0.6
20.2
42
0
1
1
1
5
null
null
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Hexylamine, 1,5-dimethyl-, hydrochloride
5984-59-8
521,901
6-methylheptan-2-amine;hydrochloride
CC(C)CCCC(C)N.Cl
InChI=1S/C8H19N.ClH/c1-7(2)5-4-6-8(3)9;/h7-8H,4-6,9H2,1-3H3;1H
JWQWFYMPBWLERY-UHFFFAOYSA-N
C8H20ClN
165.7
165.128427
null
26
59
0
2
1
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Allylamine, N,N,2-trimethyl-
6000-82-4
22,320
N,N,2-trimethylprop-2-en-1-amine
CC(=C)CN(C)C
InChI=1S/C6H13N/c1-6(2)5-7(3)4/h1,5H2,2-4H3
GKZOJSZSGYEWSA-UHFFFAOYSA-N
C6H13N
99.17
99.104799
1.5
3.2
64
0
0
1
2
7
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
Propionic acid, 3-chloro-, methyl ester
6001-87-2
22,321
methyl 3-chloropropanoate
COC(=O)CCCl
InChI=1S/C4H7ClO2/c1-7-4(6)2-3-5/h2-3H2,1H3
GZGJIACHBCQSPC-UHFFFAOYSA-N
C4H7ClO2
122.55
122.013457
0.6
26.3
62
0
0
2
3
7
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Valeric acid, sodium salt
6106-41-8
3,669,864
sodium pentanoate
CCCCC(=O)[O-].[Na+]
InChI=1S/C5H10O2.Na/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1
LHYPLJGBYPAQAK-UHFFFAOYSA-M
C5H9NaO2
124.11
124.050024
null
40.1
63
0
0
2
3
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Propene, 3-chloro-2-fluoro-
6186-91-0
80,320
3-chloro-2-fluoroprop-1-ene
C=C(CCl)F
InChI=1S/C3H4ClF/c1-3(5)2-4/h1-2H2
OOFDLUQVLPGWMM-UHFFFAOYSA-N
C3H4ClF
94.51
93.998556
1.4
0
42
0
0
1
1
5
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-Propanol, 1,1,1,3,3,3-hexachloro-
6188-63-2
80,323
1,1,1,3,3,3-hexachloropropan-2-ol
C(C(Cl)(Cl)Cl)(C(Cl)(Cl)Cl)O
InChI=1S/C3H2Cl6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
QHSCXYZVJCEABQ-UHFFFAOYSA-N
C3H2Cl6O
266.8
265.820731
3.4
20.2
97
0
1
1
0
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-Butanol, 3-nitro-
6270-16-2
93,025
3-nitrobutan-2-ol
CC(C(C)O)[N+](=O)[O-]
InChI=1S/C4H9NO3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3
OJVOGABFNZDOOZ-UHFFFAOYSA-N
C4H9NO3
119.12
119.058243
0.2
66.1
87
0
1
3
1
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Formamide, N,N-di-n-propyl-
6282-00-4
22,687
N,N-dipropylformamide
CCCN(CCC)C=O
InChI=1S/C7H15NO/c1-3-5-8(7-9)6-4-2/h7H,3-6H2,1-2H3
XFTIKWYXFSNCQF-UHFFFAOYSA-N
C7H15NO
129.2
129.115364
1.5
20.3
67
0
0
1
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Succinic acid, cyano-, dimethyl ester
6283-71-2
94,907
dimethyl 2-cyanobutanedioate
COC(=O)CC(C#N)C(=O)OC
InChI=1S/C7H9NO4/c1-11-6(9)3-5(4-8)7(10)12-2/h5H,3H2,1-2H3
PJAMMJHRVPQDMS-UHFFFAOYSA-N
C7H9NO4
171.15
171.053158
-0.1
76.4
227
0
0
5
5
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Glyoxal, tetrabutyl-, acetal
6284-81-7
22,695
1-(1,2,2-tributoxyethoxy)butane
CCCCOC(C(OCCCC)OCCCC)OCCCC
InChI=1S/C18H38O4/c1-5-9-13-19-17(20-14-10-6-2)18(21-15-11-7-3)22-16-12-8-4/h17-18H,5-16H2,1-4H3
LNDOAJBBKMXYGW-UHFFFAOYSA-N
C18H38O4
318.5
318.27701
5
36.9
169
0
0
4
17
22
null
null
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
Propionic acid, 3,3'-sulfonyldi-
6291-88-9
80,512
3-(2-carboxyethylsulfonyl)propanoic acid
C(CS(=O)(=O)CCC(=O)O)C(=O)O
InChI=1S/C6H10O6S/c7-5(8)1-3-13(11,12)4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
FBFBNGJZFXSFFY-UHFFFAOYSA-N
C6H10O6S
210.21
210.019809
-1.4
117
261
0
2
6
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
Ether, bis(4-chlorobutyl)
6334-96-9
22,800
1-chloro-4-(4-chlorobutoxy)butane
C(CCCl)COCCCCCl
InChI=1S/C8H16Cl2O/c9-5-1-3-7-11-8-4-2-6-10/h1-8H2
PVBMXMKIKMJQRK-UHFFFAOYSA-N
C8H16Cl2O
199.11
198.057821
2.7
9.2
61
0
0
1
8
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Hexylamine, 1-methyl-, sulfate (2:1)
6411-75-2
44,134,533
bis(heptan-2-amine);sulfuric acid
CCCCCC(C)N.CCCCCC(C)N.OS(=O)(=O)O
InChI=1S/2C7H17N.H2O4S/c2*1-3-4-5-6-7(2)8;1-5(2,3)4/h2*7H,3-6,8H2,1-2H3;(H2,1,2,3,4)
XKUUMWKWUZRRPD-UHFFFAOYSA-N
C14H36N2O4S
328.51
328.239579
null
135
125
0
4
6
8
21
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Phosphoric acid, 2,2-dichlorovinyl methyl ester, calcium salt compd. with 2,2-dichlorovinyl dimethyl phosphate (1:2)
6465-92-5
165,495
calcium;2,2-dichloroethenyl dimethyl phosphate;bis(2,2-dichloroethenyl methyl phosphate)
COP(=O)([O-])OC=C(Cl)Cl.COP(=O)([O-])OC=C(Cl)Cl.COP(=O)(OC)OC=C(Cl)Cl.[Ca+2]
InChI=1S/C4H7Cl2O4P.2C3H5Cl2O4P.Ca/c1-8-11(7,9-2)10-3-4(5)6;2*1-8-10(6,7)9-2-3(4)5;/h3H,1-2H3;2*2H,1H3,(H,6,7);/q;;;+2/p-2
FJKPGYUFYLHBPX-UHFFFAOYSA-L
C10H15CaCl6O12P3
672.9
671.750394
null
162
348
0
0
12
10
32
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Arsenous triamide, hexamethyl-
6596-96-9
165,514
N-[bis(dimethylamino)arsanyl]-N-methylmethanamine
CN(C)[As](N(C)C)N(C)C
InChI=1S/C6H18AsN3/c1-8(2)7(9(3)4)10(5)6/h1-6H3
QSLGKGJRFUIAEG-UHFFFAOYSA-N
C6H18AsN3
207.15
207.071667
null
9.7
74
0
0
3
3
10
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Methanesulfonic acid, allyl ester
6728-21-8
81,214
prop-2-enyl methanesulfonate
CS(=O)(=O)OCC=C
InChI=1S/C4H8O3S/c1-3-4-7-8(2,5)6/h3H,1,4H2,2H3
SUDMKGNNRMLBMF-UHFFFAOYSA-N
C4H8O3S
136.17
136.019415
0.3
51.8
151
0
0
3
3
8
null
null
0
0
0
1
0
1
0
1
0
0
1
0
0
1
0
0
1
1
0
0
Carbamic acid, methyldithio-, sodium salt, dihydrate
6734-80-1
23,698,421
sodium;N-methylcarbamodithioate;dihydrate
CNC(=S)[S-].O.O.[Na+]
InChI=1S/C2H5NS2.Na.2H2O/c1-3-2(4)5;;;/h1H3,(H2,3,4,5);;2*1H2/q;+1;;/p-1
MJYJDHVIAMJIIW-UHFFFAOYSA-M
C2H8NNaO2S2
165.22
164.989415
null
47.1
46
0
3
4
0
8
null
null
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
Ether, sec-butyl methyl
6795-87-5
23,238
2-methoxybutane
CCC(C)OC
InChI=1S/C5H12O/c1-4-5(2)6-3/h5H,4H2,1-3H3
FVNIMHIOIXPIQT-UHFFFAOYSA-N
C5H12O
88.15
88.088815
1.4
9.2
27
0
0
1
2
6
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Thiocyanic acid, hexyl ester
6803-40-3
81,257
hexyl thiocyanate
CCCCCCSC#N
InChI=1S/C7H13NS/c1-2-3-4-5-6-9-7-8/h2-6H2,1H3
BESHFZBHEPQOSU-UHFFFAOYSA-N
C7H13NS
143.25
143.076871
3.3
49.1
92
0
0
2
5
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
sec-Butyl ether
6863-58-7
23,294
2-butan-2-yloxybutane
CCC(C)OC(C)CC
InChI=1S/C8H18O/c1-5-7(3)9-8(4)6-2/h7-8H,5-6H2,1-4H3
HHBZZTKMMLDNDN-UHFFFAOYSA-N
C8H18O
130.23
130.135765
2.7
9.2
53
0
0
1
4
9
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
3,4-Hexanediol, 3,4-diethyl-
6931-71-1
23,358
3,4-diethylhexane-3,4-diol
CCC(CC)(C(CC)(CC)O)O
InChI=1S/C10H22O2/c1-5-9(11,6-2)10(12,7-3)8-4/h11-12H,5-8H2,1-4H3
HDXDBVSPBNTNNA-UHFFFAOYSA-N
C10H22O2
174.28
174.16198
2.2
40.5
108
0
2
2
5
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Butyric acid, 4-amino-, ethyl ester, hydrochloride
6937-16-2
12,649,661
ethyl 4-aminobutanoate;hydrochloride
CCOC(=O)CCCN.Cl
InChI=1S/C6H13NO2.ClH/c1-2-9-6(8)4-3-5-7;/h2-5,7H2,1H3;1H
CXVQSUBJMYZELD-UHFFFAOYSA-N
C6H14ClNO2
167.63
167.071306
null
52.3
83
0
2
3
5
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Allylamine, 2-bromo-
6943-51-7
23,374
2-bromoprop-2-en-1-amine
C=C(CN)Br
InChI=1S/C3H6BrN/c1-3(4)2-5/h1-2,5H2
XFSISDMYBCYBKG-UHFFFAOYSA-N
C3H6BrN
135.99
134.96836
0.4
26
42
0
1
1
1
5
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
1
Pseudourea, 2,2-ethylenedithiodi-, dihydrobromide
6943-65-3
81,370
2-carbamimidoylsulfanylethyl carbamimidothioate;dihydrobromide
C(CSC(=N)N)SC(=N)N.Br.Br
InChI=1S/C4H10N4S2.2BrH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H3,5,6)(H3,7,8);2*1H
VABTXEYLYWGJRB-UHFFFAOYSA-N
C4H12Br2N4S2
340.1
339.88496
null
150
119
0
6
4
5
12
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2-Propanone, chloropentafluoro-, hydrate
6984-99-2
23,616,285
1-chloro-1,1,3,3,3-pentafluoropropan-2-one;hydrate
C(=O)(C(F)(F)F)C(F)(F)Cl.O
InChI=1S/C3ClF5O.H2O/c4-2(5,6)1(10)3(7,8)9;/h;1H2
CMMNKPFHVMVGQH-UHFFFAOYSA-N
C3H2ClF5O2
200.49
199.966348
null
18.1
149
0
1
7
1
11
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Zinc, bis(O,O-dibutyl phosphorodithioato-S,S')-, (T-4)-
6990-43-8
81,470
zinc bis(dibutoxy-sulfanylidene-sulfido-lambda5-phosphane)
CCCCOP(=S)(OCCCC)[S-].CCCCOP(=S)(OCCCC)[S-].[Zn+2]
InChI=1S/2C8H19O2PS2.Zn/c2*1-3-5-7-9-11(12,13)10-8-6-4-2;/h2*3-8H2,1-2H3,(H,12,13);/q;;+2/p-2
MECFLMNXIXDIOF-UHFFFAOYSA-L
C16H36O4P2S4Zn
548.1
546.02631
null
103
142
0
0
8
16
27
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
Asparagine
7006-34-0
236
2,4-diamino-4-oxobutanoic acid
C(C(C(=O)O)N)C(=O)N
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
DCXYFEDJOCDNAF-UHFFFAOYSA-N
C4H8N2O3
132.12
132.053492
-3.4
106
134
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
Butylamine, N-methyl-N-nitroso-
7068-83-9
23,471
N-butyl-N-methylnitrous amide
CCCCN(C)N=O
InChI=1S/C5H12N2O/c1-3-4-5-7(2)6-8/h3-5H2,1-2H3
PKTSCJXWLVREKX-UHFFFAOYSA-N
C5H12N2O
116.16
116.094963
1.4
32.7
65
0
0
3
3
8
32.6 °C
193.6 °C
0
1
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Phosphoric acid, 2,2-dichlorovinyl 2-(ethylsulfinyl)ethyl methyl ester
7076-53-1
81,525
2,2-dichloroethenyl 2-ethylsulfinylethyl methyl phosphate
CCS(=O)CCOP(=O)(OC)OC=C(Cl)Cl
InChI=1S/C7H13Cl2O5PS/c1-3-16(11)5-4-13-15(10,12-2)14-6-7(8)9/h6H,3-5H2,1-2H3
AACILMLPSLEQMF-UHFFFAOYSA-N
C7H13Cl2O5PS
311.12
309.959837
0.8
81
305
0
0
6
8
16
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Fumaric acid, diisopropyl ester
7283-70-7
5,357,078
dipropan-2-yl (E)-but-2-enedioate
CC(C)OC(=O)/C=C/C(=O)OC(C)C
InChI=1S/C10H16O4/c1-7(2)13-9(11)5-6-10(12)14-8(3)4/h5-8H,1-4H3/b6-5+
FNMTVMWFISHPEV-AATRIKPKSA-N
C10H16O4
200.23
200.104859
1.8
52.6
204
0
0
4
6
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1,4-Hexadiene, (Z)-
7318-67-4
5,365,553
(4Z)-hexa-1,4-diene
C/C=C\CC=C
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3/b6-4-
PRBHEGAFLDMLAL-XQRVVYSFSA-N
C6H10
82.14
82.07825
2.4
0
51
0
0
0
2
6
null
null
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Acetonitrile, 2,2',2''-nitrilotris-
7327-60-8
81,762
2-[bis(cyanomethyl)amino]acetonitrile
C(C#N)N(CC#N)CC#N
InChI=1S/C6H6N4/c7-1-4-10(5-2-8)6-3-9/h4-6H2
LJAIDEYQVIJERM-UHFFFAOYSA-N
C6H6N4
134.14
134.059246
-0.4
74.6
185
0
0
4
3
10
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
1
Phosphoric acid, tris(2-bromo-1-chloro-2-propyl) ester
7328-28-1
110,966
tris(1-bromo-3-chloropropan-2-yl) phosphate
C(C(CBr)OP(=O)(OC(CCl)CBr)OC(CCl)CBr)Cl
InChI=1S/C9H15Br3Cl3O4P/c10-1-7(4-13)17-20(16,18-8(2-11)5-14)19-9(3-12)6-15/h7-9H,1-6H2
PJNLXXROLSYGPE-UHFFFAOYSA-N
C9H15Br3Cl3O4P
564.3
561.73032
3.8
44.8
261
0
0
4
12
20
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Guanidine, hexanedi-, dihydrochloride
7356-81-2
176,523,925
1-[6-(diaminomethylideneamino)hexyl]guanidine;dihydrochloride
C(CCCN=C(N)N)CCNC(=N)N.Cl.Cl
InChI=1S/C8H20N6.2ClH/c9-7(10)13-5-3-1-2-4-6-14-8(11)12;;/h1-6H2,(H4,9,10,13)(H4,11,12,14);2*1H
NXWPVVJWQXXMDR-UHFFFAOYSA-N
C8H22Cl2N6
273.2
272.1283
null
126
184
0
7
2
8
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Propionic acid, 3,3'-diselenodi-
7370-58-3
23,837
3-(2-carboxyethyldiselanyl)propanoic acid
C(C[Se][Se]CCC(=O)O)C(=O)O
InChI=1S/C6H10O4Se2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
AXJLEYVRLPNPGF-UHFFFAOYSA-N
C6H10O4Se2
304.08
305.89095
null
74.6
142
0
2
4
7
12
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-, ammonium salt
7379-26-2
62,634
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.N.N.N.N
InChI=1S/C10H16N2O8.4H3N/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);4*1H3
LESFYQKBUCDEQP-UHFFFAOYSA-N
C10H28N6O8
360.37
360.196862
null
160
315
0
8
14
11
24
null
null
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
1
2-Propenoic acid, 2,2,3,3-tetrafluoropropyl ester
7383-71-3
81,865
2,2,3,3-tetrafluoropropyl prop-2-enoate
C=CC(=O)OCC(C(F)F)(F)F
InChI=1S/C6H6F4O2/c1-2-4(11)12-3-6(9,10)5(7)8/h2,5H,1,3H2
VHJHZYSXJKREEE-UHFFFAOYSA-N
C6H6F4O2
186.1
186.030392
2.2
26.3
178
0
0
6
5
12
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
5-Decene, (E)-
7433-56-9
637,820
(E)-dec-5-ene
CCCC/C=C/CCCC
InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3/b10-9+
UURSXESKOOOTOV-MDZDMXLPSA-N
C10H20
140.27
140.156501
4.7
0
62
0
0
0
6
10
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Stannane, dichlorodiethenyl-
7532-85-6
82,033
dichloro-bis(ethenyl)stannane
C=C[Sn](C=C)(Cl)Cl
InChI=1S/2C2H3.2ClH.Sn/c2*1-2;;;/h2*1H,2H2;2*1H;/q;;;;+2/p-2
LWHKXKZPLXYXRO-UHFFFAOYSA-L
C4H6Cl2Sn
243.7
243.886858
null
0
77
0
0
0
2
7
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
Acrylonitrile, 2-(chloromethyl)-
7659-44-1
24,308
2-(chloromethyl)prop-2-enenitrile
C=C(CCl)C#N
InChI=1S/C4H4ClN/c1-4(2-5)3-6/h1-2H2
QIBPJPNDSZRXRO-UHFFFAOYSA-N
C4H4ClN
101.53
101.003227
1
23.8
97
0
0
1
1
6
null
null
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
1
Hydrazine, 1,2-diethyl-, dihydrochloride
7699-31-2
24,372
1,2-diethylhydrazine;dihydrochloride
CCNNCC.Cl.Cl
InChI=1S/C4H12N2.2ClH/c1-3-5-6-4-2;;/h5-6H,3-4H2,1-2H3;2*1H
NMTDWUVFGOBBAX-UHFFFAOYSA-N
C4H14Cl2N2
161.07
160.053404
null
24.1
17
0
4
2
3
8
null
null
0
1
1
1
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Heptanoic acid, 3-oxo-, ethyl ester
7737-62-4
559,036
ethyl 3-oxoheptanoate
CCCCC(=O)CC(=O)OCC
InChI=1S/C9H16O3/c1-3-5-6-8(10)7-9(11)12-4-2/h3-7H2,1-2H3
UKRVECBFDMVBPU-UHFFFAOYSA-N
C9H16O3
172.22
172.109944
1.6
43.4
152
0
0
3
7
12
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Propane, 1,2-dimethoxy-
7778-85-0
24,509
1,2-dimethoxypropane
CC(COC)OC
InChI=1S/C5H12O2/c1-5(7-3)4-6-2/h5H,4H2,1-3H3
LEEANUDEDHYDTG-UHFFFAOYSA-N
C5H12O2
104.15
104.08373
-0.1
18.5
37
0
0
2
3
7
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Hydrogen telluride
9/7/83
21,765
tellane
[TeH2]
InChI=1S/H2Te/h1H2
VTLHPSMQDDEFRU-UHFFFAOYSA-N
H2Te
129.6
131.921873
null
0
0
0
0
0
0
1
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Arsenious acid, trisilver(1+) salt
8/9/84
44,144,454
arsorous acid;silver
O[As](O)O.[Ag].[Ag].[Ag]
InChI=1S/3Ag.AsH3O3/c;;;2-1(3)4/h;;;2-4H
FQUOIMHWJGIXSS-UHFFFAOYSA-N
Ag3AsH3O3
449.548
448.64475
null
60.7
8
0
3
3
0
7
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
Sulfuric acid, bismuth(3+) salt (3:2)
7787-68-0
198,144
dibismuth;trisulfate
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Bi+3].[Bi+3]
InChI=1S/2Bi.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6
BEQZMQXCOWIHRY-UHFFFAOYSA-H
Bi2O12S3
706.2
705.81599
null
266
62
0
0
12
0
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
Tartrononitrile, methyl-, acetate (ester)
1/4/90
24,626
1,1-dicyanoethyl acetate
CC(=O)OC(C)(C#N)C#N
InChI=1S/C6H6N2O2/c1-5(9)10-6(2,3-7)4-8/h1-2H3
OSNAAKXQIFQLNS-UHFFFAOYSA-N
C6H6N2O2
138.12
138.042927
0.1
73.9
223
0
0
4
2
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Galbanum gum
9000-24-2
131,750,174
(6Z,8E)-undeca-6,8,10-trien-2-one;(6E,8E)-undeca-6,8,10-trien-2-one;(6Z,8E)-undeca-6,8,10-trien-3-one;(6E,8E)-undeca-6,8,10-trien-3-one;(6Z,8E)-undeca-6,8,10-trien-4-one;(6E,8E)-undeca-6,8,10-trien-4-one
CCCC(=O)C/C=C/C=C/C=C.CCCC(=O)C/C=C\C=C\C=C.CCC(=O)CC/C=C/C=C/C=C.CCC(=O)CC/C=C\C=C\C=C.CC(=O)CCC/C=C/C=C/C=C.CC(=O)CCC/C=C\C=C\C=C
InChI=1S/6C11H16O/c2*1-3-4-5-6-7-8-9-10-11(2)12;2*1-3-5-6-7-8-9-10-11(12)4-2;2*1-3-5-6-7-8-10-11(12)9-4-2/h2*3-7H,1,8-10H2,2H3;4*3,5-8H,1,4,9-10H2,2H3/b5-4+,7-6+;5-4+,7-6-;6-5+,8-7+;6-5+,8-7-;6-5+,8-7+;6-5+,8-7-
WEFHSZAZNMEWKJ-KEDVMYETSA-N
C66H96O6
985.5
984.720691
null
102
562
0
0
6
36
72
null
null
1
0
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
Allylamine, hydrochloride
10017-11-5
82,291
prop-2-en-1-amine;hydrochloride
C=CCN.Cl
InChI=1S/C3H7N.ClH/c1-2-3-4;/h2H,1,3-4H2;1H
MLGWTHRHHANFCC-UHFFFAOYSA-N
C3H8ClN
93.55
93.034527
null
26
17
0
2
1
1
5
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Sulfuric acid, ammonium chromium(3+) salt (2:1:1), dodecahydrate
10022-47-6
73,425,430
azanium;chromium(3+);hydrogen sulfate;dodecahydrate
[NH4+].O.O.O.O.O.O.O.O.O.O.O.O.OS(=O)(=O)[O-].OS(=O)(=O)[O-].[Cr+3]
InChI=1S/Cr.H3N.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;1H3;2*(H2,1,2,3,4);12*1H2/q+3;;;;;;;;;;;;;;;/p-1
XIVUXDNQPIGCAP-UHFFFAOYSA-M
CrH30NO20S2+2
480.4
480.020764
null
185
76
2
15
20
0
24
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Butyric acid, 3-methoxy-
10024-70-1
24,803
3-methoxybutanoic acid
CC(CC(=O)O)OC
InChI=1S/C5H10O3/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
MXJDPWXQIVDAPH-UHFFFAOYSA-N
C5H10O3
118.13
118.062994
0
46.5
79
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
Iron(III) arsenate (1:1)
10102-49-5
61,477
iron(3+) arsorate
[O-][As](=O)([O-])[O-].[Fe+3]
InChI=1S/AsH3O4.Fe/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+3/p-3
BMWMWYBEJWFCJI-UHFFFAOYSA-K
AsFeO4
194.76
194.836189
null
86.3
36
0
0
4
0
6
null
null
1
0
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
Ethanephosphonic acid, 2-cyano-, diethyl ester
10123-62-3
82,369
3-diethoxyphosphorylpropanenitrile
CCOP(=O)(CCC#N)OCC
InChI=1S/C7H14NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-5,7H2,1-2H3
LDOZIDLMPNCNDI-UHFFFAOYSA-N
C7H14NO3P
191.16
191.07113
-0.1
59.3
198
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
3-Nonen-2-one, 5-ethyl-
10137-90-3
6,433,525
(E)-5-ethylnon-3-en-2-one
CCCCC(CC)/C=C/C(=O)C
InChI=1S/C11H20O/c1-4-6-7-11(5-2)9-8-10(3)12/h8-9,11H,4-7H2,1-3H3/b9-8+
SWBGUNASIKSCCO-CMDGGOBGSA-N
C11H20O
168.28
168.151415
3.7
17.1
147
0
0
1
6
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Vanadium, dichlorooxo-
10213-09-9
66,292
oxovanadium;dihydrochloride
O=[V].Cl.Cl
InChI=1S/2ClH.O.V/h2*1H;;
QLOKAVKWGPPUCM-UHFFFAOYSA-N
Cl2H2OV
139.86
138.892228
null
17.1
6
0
2
1
0
4
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Copper sulfate, monohydrate
10257-54-2
61,499
copper;sulfate;hydrate
O.[O-]S(=O)(=O)[O-].[Cu+2]
InChI=1S/Cu.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2
CYKLGTUKGYURDP-UHFFFAOYSA-L
CuH2O5S
177.63
176.891891
null
89.6
62
0
1
5
0
7
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
1,2-Propanediol, 3-hexyloxy-
10305-38-1
11,229,094
3-hexoxypropane-1,2-diol
CCCCCCOCC(CO)O
InChI=1S/C9H20O3/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3
MQVMITUCTLYRNV-UHFFFAOYSA-N
C9H20O3
176.25
176.141245
1.1
49.7
85
0
2
3
8
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
Perboric acid, sodium salt, monohydrate
10332-33-9
23,695,970
sodium;oxidooxy(oxo)borane;hydrate
B(=O)O[O-].O.[Na+]
InChI=1S/BHO3.Na.H2O/c2-1-4-3;;/h3H;;1H2/q;+1;/p-1
MDGXUEVTGARGDK-UHFFFAOYSA-M
BH2NaO4
99.82
99.994383
null
50.4
20
0
1
4
0
6
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
1
2-Heptenoic acid, (2E)-
10352-88-2
5,282,709
(E)-hept-2-enoic acid
CCCC/C=C/C(=O)O
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
YURNCBVQZBJDAJ-AATRIKPKSA-N
C7H12O2
128.17
128.08373
2.1
37.3
105
0
1
2
4
9
null
224.00 to 228.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
1
0
0
0
0
1
0
0
0
Glucitol, 1-deoxy-1-(methylnitrosamino)-, D-
10356-92-0
82,578
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]nitrous amide
CN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)N=O
InChI=1S/C7H16N2O6/c1-9(8-15)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1
VLGVGLCWLGEFMR-BDVNFPICSA-N
C7H16N2O6
224.21
224.100836
-3
134
192
0
5
8
6
15
null
null
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Phosphonic acid, (2-chloroethyl)-, diethyl ester
10419-79-1
25,250
1-chloro-2-diethoxyphosphorylethane
CCOP(=O)(CCCl)OCC
InChI=1S/C6H14ClO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3
GMDLEOVIACJWTD-UHFFFAOYSA-N
C6H14ClO3P
200.6
200.036909
0.8
35.5
130
0
0
3
6
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Ammonium, ethylenebis(trimethyl-, diiodide
10428-58-7
25,257
trimethyl-[2-(trimethylazaniumyl)ethyl]azanium diiodide
C[N+](C)(C)CC[N+](C)(C)C.[I-].[I-]
InChI=1S/C8H22N2.2HI/c1-9(2,3)7-8-10(4,5)6;;/h7-8H2,1-6H3;2*1H/q+2;;/p-2
QTULVYHYEGMYLW-UHFFFAOYSA-L
C8H22I2N2
400.08
399.98724
null
0
80
0
0
2
3
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Propane, 3-chloro-1,2-dibromo-2-methyl-
10474-14-3
91,564
1,2-dibromo-3-chloro-2-methylpropane
CC(CCl)(CBr)Br
InChI=1S/C4H7Br2Cl/c1-4(6,2-5)3-7/h2-3H2,1H3
DPDUMUDRFCRZGY-UHFFFAOYSA-N
C4H7Br2Cl
250.36
249.85825
2.6
0
57
0
0
0
2
7
null
null
0
1
1
1
0
1
0
1
0
0
1
0
0
1
0
0
1
0
0
1
Strontium bromide
10476-81-0
25,302
strontium dibromide
[Br-].[Br-].[Sr+2]
InChI=1S/2BrH.Sr/h2*1H;/q;;+2/p-2
YJPVTCSBVRMESK-UHFFFAOYSA-L
Br2Sr
247.43
247.74024
null
0
2
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
4-Heptanone, 2,6-bis(trifluoromethyl)-2,6-dihydroxy-1,1,1,7,7,7-hexafluoro-
10487-11-3
25,312
1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-one
C(C(=O)CC(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI=1S/C9H6F12O3/c10-6(11,12)4(23,7(13,14)15)1-3(22)2-5(24,8(16,17)18)9(19,20)21/h23-24H,1-2H2
UTINOFCCXUSLQP-UHFFFAOYSA-N
C9H6F12O3
390.12
390.012532
2.7
57.5
398
0
2
15
4
24
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Ethene, trifluoro(pentafluoroethoxy)-
10493-43-3
82,672
1,1,1,2,2-pentafluoro-2-(1,2,2-trifluoroethenoxy)ethane
C(=C(F)F)(OC(C(F)(F)F)(F)F)F
InChI=1S/C4F8O/c5-1(6)2(7)13-4(11,12)3(8,9)10
GWTYBAOENKSFAY-UHFFFAOYSA-N
C4F8O
216.03
215.98214
3.1
9.2
211
0
0
9
2
13
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,2-Ethanediamine, N(sup 1)-(1,3-dimethylbutylidene)-N(sup 2)-(2-((1,3-dimethylbutylidene)amino)ethyl)-
10595-60-5
114,584
2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine
CC(C)CC(=NCCNCCN=C(C)CC(C)C)C
InChI=1S/C16H33N3/c1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4/h13-14,17H,7-12H2,1-6H3
CJAGRJAFLCPABV-UHFFFAOYSA-N
C16H33N3
267.45
267.267448
2
36.8
250
0
1
3
10
19
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
Ammonium, trimethylvinyl-, bromide
10603-92-6
25,426
ethenyl(trimethyl)azanium bromide
C[N+](C)(C)C=C.[Br-]
InChI=1S/C5H12N.BrH/c1-5-6(2,3)4;/h5H,1H2,2-4H3;1H/q+1;/p-1
IDVSELVVGYIOEX-UHFFFAOYSA-M
C5H12BrN
166.06
165.01531
null
0
49
0
0
1
1
7
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Propionic acid, 3-methoxy-, ethyl ester
10606-42-5
82,767
ethyl 3-methoxypropanoate
CCOC(=O)CCOC
InChI=1S/C6H12O3/c1-3-9-6(7)4-5-8-2/h3-5H2,1-2H3
IJUHLFUALMUWOM-UHFFFAOYSA-N
C6H12O3
132.16
132.078644
0.3
35.5
80
0
0
3
5
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Tetradecenesulfonic acid, sodium salt (1:1)
11066-21-0
23,675,778
sodium tetradecane-3-sulfonate
CCCCCCCCCCCC(CC)S(=O)(=O)[O-].[Na+]
InChI=1S/C14H30O3S.Na/c1-3-5-6-7-8-9-10-11-12-13-14(4-2)18(15,16)17;/h14H,3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1
WXEQTCQVRXAXBC-UHFFFAOYSA-M
C14H29NaO3S
300.44
300.17351
null
65.6
273
0
0
3
12
19
null
null
0
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
2,4,8,10,14,18,20-Docosaheptaenedioic acid, 20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-,(R-(R*,S*(E,Z,Z,E,E,Z,E)))-
11076-19-0
6,433,556
(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid
C[C@@H](C/C=C/CC/C=C/C=C\C[C@H](/C(=C\C=C(/C)\C(=O)O)/C)OC)/C=C/C(=C\C(=O)O)/CC(=O)O
InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1
SHCXABJSXUACKU-WUTQZGRKSA-N
C28H38O7
486.6
486.261754
5.7
121
898
0
3
7
17
35
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Titanium hydroxide oxide (Ti(OH)2O)
12026-28-7
18,522,868
oxygen(2-);titanium(4+);dihydroxide
[OH-].[OH-].[O-2].[Ti+4]
InChI=1S/2H2O.O.Ti/h2*1H2;;/q;;-2;+4/p-2
ULQKBAFUVJFPPF-UHFFFAOYSA-L
H2O3Ti
97.881
97.948335
null
3
0
0
2
3
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
1
Copper(II) carbonate hydroxide (2:1:2)
12069-69-1
156,614,043
null
C(=O)([O-])[O-].[OH-].[OH-].[Cu].[Cu]
InChI=1S/CH2O3.2Cu.2H2O/c2-1(3)4;;;;/h(H2,2,3,4);;;2*1H2/p-4
CKOFTLIGGWQUIB-UHFFFAOYSA-J
CH2Cu2O5-4
221.12
219.849417
null
65.2
18
-4
2
5
0
8
null
null
1
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
Zinc, (N,N'-propylene-1,2-bis(dithiocarbamate))
12071-83-9
6,100,711
zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate
CC(CNC(=S)[S-])NC(=S)[S-].[Zn+2]
InChI=1S/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2
KKMLIVYBGSAJPM-UHFFFAOYSA-L
C5H8N2S4Zn
289.8
287.886175
null
90.2
148
0
2
4
3
12
null
null
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
Carbonic acid, dithio-, O-isobutyl ester, potassium salt
13001-46-2
23,675,782
potassium 2-methylpropoxymethanedithioate
CC(C)COC(=S)[S-].[K+]
InChI=1S/C5H10OS2.K/c1-4(2)3-6-5(7)8;/h4H,3H2,1-2H3,(H,7,8);/q;+1/p-1
CRAXZMAICBMTCW-UHFFFAOYSA-M
C5H9KOS2
188.4
187.973189
null
42.3
85
0
0
3
3
9
null
null
0
0
0
1
0
0
1
1
0
1
0
0
0
1
0
0
1
1
1
0