Datasets:
Anonymous-07
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SafeChem

Dataset card Data Studio Files
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1
primary_name
string
cas_number
string
cid
int64
iupac_name
string
canonical_smiles
string
inchi
string
inchi_key
string
molecular_formula
string
molecular_weight
float64
exact_mass
float64
xlogp
float64
tpsa
float64
complexity
int64
charge
int64
h_bond_donor_count
int64
h_bond_acceptor_count
int64
rotatable_bond_count
int64
heavy_atom_count
int64
flash_point
string
boiling_point
string
acute_aquatic_toxicity
int64
acute_toxicity_dermal
int64
acute_toxicity_inhalation
int64
acute_toxicity_oral
int64
aspiration_hazard
int64
carcinogenicity
int64
chronic_aquatic_toxicity
int64
eye_damage_irritation
int64
flammable_liquids
int64
flammable_solids
int64
germ_cell_mutagenicity
int64
metal_corrosion
int64
organic_peroxides
int64
reproductive_toxicity
int64
respiratory_sensitization
int64
self_reactive_substances
int64
skin_corrosion_irritation
int64
skin_sensitization
int64
stot_repeated_exposure
int64
stot_single_exposure
int64
1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUORO-1-HEXANESULFONIC ACID, COMPD. WITH 2,2'-IMINOBIS(ETHANOL) (1:1)
070225-16-0
112,396
2-(2-hydroxyethylamino)ethanol;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
C(CO)NCCO.C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
InChI=1S/C6HF13O3S.C4H11NO2/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;6-3-1-5-2-4-7/h(H,20,21,22);5-7H,1-4H2
VAWRKOLUZUTBLC-UHFFFAOYSA-N
C10H12F13NO5S
505.25
505.02286
null
115
582
0
4
19
9
30
null
null
0
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
0
OSMIUM (III) CHLORIDE TRIYDRATE
014996-60-2
16,211,485
trichloroosmium;hydrate
O.Cl[Os](Cl)Cl
InChI=1S/3ClH.H2O.Os/h3*1H;1H2;/q;;;;+3/p-3
KHHOLOMEVBPRQY-UHFFFAOYSA-K
Cl3H2OOs
314.6
314.8786
null
1
8
0
1
1
0
5
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N,N,N-TRIMETHYLMETHANAMINIUM SALT WITH 2,2-DIMETHYLPROPANOIC ACID
053803-13-7
21,900,301
2,2-dimethylpropanoate;tetramethylazanium
CC(C)(C)C(=O)[O-].C[N+](C)(C)C
InChI=1S/C5H10O2.C4H12N/c1-5(2,3)4(6)7;1-5(2,3)4/h1-3H3,(H,6,7);1-4H3/q;+1/p-1
VQLNWBFHYYUMGE-UHFFFAOYSA-M
C9H21NO2
175.27
175.157229
null
40.1
92
0
0
2
0
12
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
POTASSIUM TELLURITE HYDRATE
123333-66-4
71,308,324
dipotassium;tellurite;hydrate
O.[O-][Te](=O)[O-].[K+].[K+]
InChI=1S/2K.H2O3Te.H2O/c;;1-4(2)3;/h;;(H2,1,2,3);1H2/q2*+1;;/p-2
QYSCQVSMPZINBH-UHFFFAOYSA-L
H2K2O4Te
271.8
273.828944
null
64.2
18
0
1
4
0
7
null
null
0
0
1
1
0
0
1
1
0
0
0
0
0
1
0
0
1
1
0
1
ETHYL 2,3-DIBROMOPROPIONATE
003674-13-3
97,945
ethyl 2,3-dibromopropanoate
CCOC(=O)C(CBr)Br
InChI=1S/C5H8Br2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3H2,1H3
OENICUBCLXKLJQ-UHFFFAOYSA-N
C5H8Br2O2
259.92
259.88706
2.1
26.3
95
0
0
2
4
9
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1,1,1,3,3,3-HEXAFLUORO-2-PROPANONE, HYDRATE
013098-39-0
3,032,602
bis(1,1,1,3,3,3-hexafluoropropan-2-one);trihydrate
C(=O)(C(F)(F)F)C(F)(F)F.C(=O)(C(F)(F)F)C(F)(F)F.O.O.O
InChI=1S/2C3F6O.3H2O/c2*4-2(5,6)1(10)3(7,8)9;;;/h;;3*1H2
VAIZVCMDJPBJCM-UHFFFAOYSA-N
C6H6F12O5
386.09
386.002361
null
37.1
124
0
3
17
0
23
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
1
CHLOROACETIC ANHYDRIDE
000541-88-8
10,946
(2-chloroacetyl) 2-chloroacetate
C(C(=O)OC(=O)CCl)Cl
InChI=1S/C4H4Cl2O3/c5-1-3(7)9-4(8)2-6/h1-2H2
PNVPNXKRAUBJGW-UHFFFAOYSA-N
C4H4Cl2O3
170.98
169.953749
1.1
43.4
109
0
0
3
4
9
null
203 °C @ 760 mm Hg
1
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
GERMANIUM SELENIDE (GESE)
012065-10-0
12,049,114
selanylidenegermanium
[Ge]=[Se]
InChI=1S/GeSe/c1-2
RXQPCQXEUZLFTE-UHFFFAOYSA-N
GeSe
151.6
153.8377
null
0
2
0
0
0
0
2
null
null
1
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
1
0
MOLYBDENUM SELENIDE
012058-18-3
82,894
bis(selanylidene)molybdenum
[Se]=[Mo]=[Se]
InChI=1S/Mo.2Se
MHWZQNGIEIYAQJ-UHFFFAOYSA-N
MoSe2
253.9
257.73845
null
0
18
0
0
0
0
3
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
ARSENIC ACID (H3ASO4), CALCIUM SALT (2:3)
007778-44-1
24,501
tricalcium diarsorate
[O-][As](=O)([O-])[O-].[O-][As](=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChI=1S/2AsH3O4.3Ca/c2*2-1(3,4)5;;;/h2*(H3,2,3,4,5);;;/q;;3*+2/p-6
RMBBSOLAGVEUSI-UHFFFAOYSA-H
As2Ca3O8
398.07
397.69028
null
173
36
0
0
8
0
13
null
Decomposes (NIOSH, 2024)
1
0
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
SELENIOUS ACID
007783-00-8
1,091
selenous acid
O[Se](=O)O
InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)
MCAHWIHFGHIESP-UHFFFAOYSA-N
H2O3Se
128.99
129.91692
null
57.5
26
0
2
3
0
4
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
ARSENIC ACID (H3ASO4), DISODIUM SALT
007778-43-0
24,500
disodium;hydrogen arsorate
O[As](=O)([O-])[O-].[Na+].[Na+]
InChI=1S/AsH3O4.2Na/c2-1(3,4)5;;/h(H3,2,3,4,5);;/q;2*+1/p-2
IHZDYHDJAVUIBH-UHFFFAOYSA-L
AsHNa2O4
185.907
185.888617
null
83.4
46
0
1
4
0
7
null
null
1
0
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
METHYL IODIDE
000074-88-4
6,328
iodomethane
CI
InChI=1S/CH3I/c1-2/h1H3
INQOMBQAUSQDDS-UHFFFAOYSA-N
CH3I
141.939
141.92795
1.5
0
2
0
0
0
0
2
null
108.3 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
1
ETHYL CHLOROACETATE
000105-39-5
7,751
ethyl 2-chloroacetate
CCOC(=O)CCl
InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3
VEUUMBGHMNQHGO-UHFFFAOYSA-N
C4H7ClO2
122.55
122.013457
0.9
26.3
62
0
0
2
3
7
100 °F (USCG, 1999)
289 °F at 760 mmHg (USCG, 1999)
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TRIFLUOROMETHANESULFONIC ACID, 2,2,2-TRIFLUOROETHYL ESTER
006226-25-1
80,366
2,2,2-trifluoroethyl trifluoromethanesulfonate
C(C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChI=1S/C3H2F6O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2
RTMMSCJWQYWMNK-UHFFFAOYSA-N
C3H2F6O3S
232.1
231.962884
2
51.8
254
0
0
9
2
13
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-MERCAPTOETHANOL
000060-24-2
1,567
2-sulfanylethanol
C(CS)O
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
DGVVWUTYPXICAM-UHFFFAOYSA-N
C2H6OS
78.14
78.013936
-0.2
21.2
10
0
2
2
1
4
165 °F (NFPA, 2010)
315 to 316 °F at 742 mmHg (decomposes) (NTP, 1992)
1
1
1
1
0
0
1
1
0
0
0
0
0
1
0
0
1
1
1
0
CHLOROACETYL CHLORIDE
000079-04-9
6,577
2-chloroacetyl chloride
C(C(=O)Cl)Cl
InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2
VGCXGMAHQTYDJK-UHFFFAOYSA-N
C2H2Cl2O
112.94
111.94827
1.4
17.1
42
0
0
1
1
5
100 °C (212 °F) - closed cup
221 °F at 760 mmHg (USCG, 1999)
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
AMMONIUM CHLOROPLATINATE
016919-58-7
16,211,460
diazanium;hexachloroplatinum(2-)
[NH4+].[NH4+].Cl[Pt-2](Cl)(Cl)(Cl)(Cl)Cl
InChI=1S/6ClH.2H3N.Pt/h6*1H;2*1H3;/q;;;;;;;;+4/p-4
PCCGQTHFYHJATL-UHFFFAOYSA-J
Cl6H8N2Pt
443.9
442.843709
null
2
62
0
2
1
0
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
1
0
0
1
0
0
ETHION
000563-12-2
3,286
diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
RIZMRRKBZQXFOY-UHFFFAOYSA-N
C9H22O4P2S4
384.5
383.987618
5.1
152
279
0
0
8
12
19
349 °F (NIOSH, 2024)
Decomposes above 302.0 °F (USCG, 1999)
1
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
METASYSTOX-R
000301-12-2
4,618
1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane
CCS(=O)CCSP(=O)(OC)OC
InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3
PMCVMORKVPSKHZ-UHFFFAOYSA-N
C6H15O4PS2
246.3
246.014938
-0.7
97.1
201
0
0
6
7
13
less than 71 °F (NTP, 1992)
223 °F at 0.01 mmHg (NTP, 1992)
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
POTASSIUM HEXACYANOCOBALTATE(III)
013963-58-1
159,709
tripotassium;cobalt(3+);hexacyanide
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[K+].[K+].[K+].[Co+3]
InChI=1S/6CN.Co.3K/c6*1-2;;;;/q6*-1;+3;3*+1
LGRDAQPMSDIUQJ-UHFFFAOYSA-N
C6CoK3N6
332.33
331.842757
null
143
10
0
0
12
0
16
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
IRON (II) SELENIDE
001310-32-3
14,795
selanylideneiron
[Fe]=[Se]
InChI=1S/Fe.Se
WALCGGIJOOWJIN-UHFFFAOYSA-N
FeSe
134.82
135.85146
null
0
2
0
0
0
0
2
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
CADMIUM CHLORIDE, 2.5-HYDRATE
007790-78-5
24,978,551
bis(cadmium(2+));tetrachloride;pentahydrate
O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cd+2].[Cd+2]
InChI=1S/2Cd.4ClH.5H2O/h;;4*1H;5*1H2/q2*+2;;;;;;;;;/p-4
DZVRGWYMCGLNKJ-UHFFFAOYSA-J
Cd2Cl4H10O5
456.7
457.731413
null
5
0
0
5
9
0
11
null
null
1
0
1
1
0
1
1
0
0
0
1
0
0
1
0
0
0
0
1
0
SODIUM CHROMATE
007775-11-3
24,488
disodium;dioxido(dioxo)chromium
[O-][Cr](=O)(=O)[O-].[Na+].[Na+]
InChI=1S/Cr.2Na.4O/q;2*+1;;;2*-1
PXLIDIMHPNPGMH-UHFFFAOYSA-N
CrNa2O4
161.973
161.899702
null
80.3
62
0
0
4
0
7
null
null
1
1
1
1
0
1
1
0
0
0
1
0
0
1
1
0
1
1
1
0
LEAD MOLYBDENUM OXIDE
010190-55-3
61,490
dioxido(dioxo)molybdenum;lead(2+)
[O-][Mo](=O)(=O)[O-].[Pb+2]
InChI=1S/Mo.4O.Pb/q;;;2*-1;+2
XJUNRGGMKUAPAP-UHFFFAOYSA-N
MoO4Pb
367
369.86171
null
80.3
62
0
0
4
0
6
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
BORON TRIFLUORIDE-ETHYLAMINE COMPLEX
000075-23-0
6,355
ethanamine;trifluoroborane
B(F)(F)F.CCN
InChI=1S/C2H7N.BF3/c1-2-3;2-1(3)4/h2-3H2,1H3;
JDVIRCVIXCMTPU-UHFFFAOYSA-N
C2H7BF3N
112.89
113.062364
null
26
10
0
1
4
0
7
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
TRIMETHYLACETIC ACID
000075-98-9
6,417
2,2-dimethylpropanoic acid
CC(C)(C)C(=O)O
InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
IUGYQRQAERSCNH-UHFFFAOYSA-N
C5H10O2
102.13
102.06808
1.5
37.3
78
0
1
2
1
7
147.2 °F (USCG, 1999)
325 to 327 °F at 760 mmHg (USCG, 1999)
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
4-PENTENOIC ACID
000591-80-0
61,138
pent-4-enoic acid
C=CCCC(=O)O
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
HVAMZGADVCBITI-UHFFFAOYSA-N
C5H8O2
100.12
100.05243
0.8
37.3
76
0
1
2
3
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2,2,2-TRICHLOROETHYL CHLOROFORMATE
017341-93-4
87,063
2,2,2-trichloroethyl carbonochloridate
C(C(Cl)(Cl)Cl)OC(=O)Cl
InChI=1S/C3H2Cl4O2/c4-2(8)9-1-3(5,6)7/h1H2
LJCZNYWLQZZIOS-UHFFFAOYSA-N
C3H2Cl4O2
211.9
211.87794
3
26.3
107
0
0
2
2
9
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1,1,1,2-TETRACHLOROETHANE
000630-20-6
12,418
1,1,1,2-tetrachloroethane
C(C(Cl)(Cl)Cl)Cl
InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2
QVLAWKAXOMEXPM-UHFFFAOYSA-N
C2H2Cl4
167.8
167.888111
2.7
0
35
0
0
0
0
6
null
266.9 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
OCTADECYL ISOCYANATE
000112-96-9
66,988
1-isocyanatooctadecane
CCCCCCCCCCCCCCCCCCN=C=O
InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
QWDQYHPOSSHSAW-UHFFFAOYSA-N
C19H37NO
295.5
295.287515
9.8
29.4
234
0
0
2
17
21
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
1
0
1
1
0
1
9-OCTADECEN-1-AMINE
000112-90-3
5,356,789
(Z)-octadec-9-en-1-amine
CCCCCCCC/C=C\CCCCCCCCN
InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9-
QGLWBTPVKHMVHM-KTKRTIGZSA-N
C18H37N
267.5
267.2926
7.6
26
175
0
1
1
15
19
null
null
1
0
0
1
1
0
1
0
0
0
0
0
0
0
0
0
1
0
1
1
TITANIUM(IV) FLUORIDE
007783-63-3
121,824
tetrafluorotitanium
F[Ti](F)(F)F
InChI=1S/4FH.Ti/h4*1H;/q;;;;+4/p-4
XROWMBWRMNHXMF-UHFFFAOYSA-J
F4Ti
123.861
123.941553
null
0
19
0
0
4
0
5
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SODIUM METHYL OLEYL TAURATE
000137-20-2
23,664,721
sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate
CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChI=1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b11-10-;
IZWPGJFSBABFGL-GMFCBQQYSA-M
C21H40NNaO4S
425.6
425.257574
null
85.9
489
0
0
4
18
28
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SODIUM UNDECYLENATE
003398-33-2
23,667,258
sodium undec-10-enoate
C=CCCCCCCCCC(=O)[O-].[Na+]
InChI=1S/C11H20O2.Na/c1-2-3-4-5-6-7-8-9-10-11(12)13;/h2H,1,3-10H2,(H,12,13);/q;+1/p-1
DKYPZNSPQXLRRQ-UHFFFAOYSA-M
C11H19NaO2
206.26
206.128274
null
40.1
146
0
0
2
9
14
null
null
0
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
1-AMINO-2-METHYL-2-PROPANETHIOL HYDROCHLORIDE
032047-53-3
13,049,104
1-amino-2-methylpropane-2-thiol;hydrochloride
CC(C)(CN)S.Cl
InChI=1S/C4H11NS.ClH/c1-4(2,6)3-5;/h6H,3,5H2,1-2H3;1H
YZCAFAKJYGDMSY-UHFFFAOYSA-N
C4H12ClNS
141.66
141.037898
null
27
42
0
3
2
1
7
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
CHLOROSULFONYL ISOCYANATE
001189-71-5
70,918
N-(oxomethylidene)sulfamoyl chloride
C(=NS(=O)(=O)Cl)=O
InChI=1S/CClNO3S/c2-7(5,6)3-1-4
WRJWRGBVPUUDLA-UHFFFAOYSA-N
CClNO3S
141.53
140.928742
1.5
72
181
0
0
4
1
7
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
VANADYL ACETYLACETONATE
003153-26-2
2,724,114
oxovanadium(2+);bis(pentane-2,4-dione)
CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.O=[V+2]
InChI=1S/2C5H7O2.O.V/c2*1-4(6)3-5(2)7;;/h2*3H,1-2H3;;/q2*-1;;+2
WVPMIMFMIGMEHW-UHFFFAOYSA-N
C10H14O5V
265.16
265.028081
null
85.4
210
0
0
7
0
16
null
null
0
1
1
1
0
0
1
1
0
0
1
0
0
1
0
0
1
0
1
1
LEAD TELLURIDE
001314-91-6
4,389,803
tellanylidenelead
[Te]=[Pb]
InChI=1S/Pb.Te
OCGWQDWYSQAFTO-UHFFFAOYSA-N
PbTe
335
337.88287
null
0
2
0
0
0
0
2
null
null
1
0
1
1
0
1
1
0
0
0
0
0
0
1
0
0
0
0
1
0
2-CHLORO-N,N-DIETHYLACETAMIDE
002315-36-8
16,844
2-chloro-N,N-diethylacetamide
CCN(CC)C(=O)CCl
InChI=1S/C6H12ClNO/c1-3-8(4-2)6(9)5-7/h3-5H2,1-2H3
CQQUWTMMFMJEFE-UHFFFAOYSA-N
C6H12ClNO
149.62
149.060742
1.1
20.3
91
0
0
1
3
9
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-ISOPROPYLACRYLAMIDE
002210-25-5
16,637
N-propan-2-ylprop-2-enamide
CC(C)NC(=O)C=C
InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8)
QNILTEGFHQSKFF-UHFFFAOYSA-N
C6H11NO
113.16
113.084064
0.9
29.1
96
0
1
1
2
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
TIN (IV) FLUORIDE
007783-62-2
134,654
tin(4+) tetrafluoride
[F-].[F-].[F-].[F-].[Sn+4]
InChI=1S/4FH.Sn/h4*1H;/q;;;;+4/p-4
YUOWTJMRMWQJDA-UHFFFAOYSA-J
F4Sn
194.7
195.895815
null
0
0
0
0
4
0
5
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
3-ETHYL-3-HEPTANOL
019780-41-7
88,241
3-ethylheptan-3-ol
CCCCC(CC)(CC)O
InChI=1S/C9H20O/c1-4-7-8-9(10,5-2)6-3/h10H,4-8H2,1-3H3
XKRZDNKKANUBPV-UHFFFAOYSA-N
C9H20O
144.25
144.151415
3
20.2
74
0
1
1
5
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRA-N-BUTYLPHOSPHONIUM CHLORIDE
002304-30-5
75,311
tetrabutylphosphanium chloride
CCCC[P+](CCCC)(CCCC)CCCC.[Cl-]
InChI=1S/C16H36P.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
IBWGNZVCJVLSHB-UHFFFAOYSA-M
C16H36ClP
294.9
294.224316
null
0
116
0
0
1
12
18
null
null
0
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
POLYOXYETHYLENE 7 LAURYL ETHER
003055-97-8
76,459
2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3
DWHIUNMOTRUVPG-UHFFFAOYSA-N
C26H54O8
494.7
494.381869
4.2
84.8
347
0
1
8
31
34
null
null
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LITHIUM TETRACHLOROALUMINATE
014024-11-4
16,700,422
lithium tetrachloroalumanuide
[Li+].[Al-](Cl)(Cl)(Cl)Cl
InChI=1S/Al.4ClH.Li/h;4*1H;/q+3;;;;;+1/p-4
AQLRWYUVWAYZFO-UHFFFAOYSA-J
AlCl4Li
175.8
175.870002
null
0
19
0
0
1
0
6
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ZINC TETRAFLUOROBORATE HYDRATE
027860-83-9
16,212,112
zinc;ditetrafluoroborate;hydrate
[B-](F)(F)(F)F.[B-](F)(F)(F)F.O.[Zn+2]
InChI=1S/2BF4.H2O.Zn/c2*2-1(3,4)5;;/h;;1H2;/q2*-1;;+2
WKVXCUNBQMAPGE-UHFFFAOYSA-N
B2F8H2OZn
257
255.945542
null
1
19
0
1
11
0
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TRIFLUOROMETHANESULFONIC ACID-D
066178-41-4
105,320
deuterio trifluoromethanesulfonate
[2H]OS(=O)(=O)C(F)(F)F
InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/i/hD
ITMCEJHCFYSIIV-DYCDLGHISA-N
CHF3O3S
151.09
150.966126
0.3
62.8
158
0
1
6
0
8
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
HEXADECYLTRICHLOROSILANE
005894-60-0
22,184
trichloro(hexadecyl)silane
CCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChI=1S/C16H33Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3
RYPYGDUZKOPBEL-UHFFFAOYSA-N
C16H33Cl3Si
359.9
358.141711
null
0
193
0
0
0
14
20
295 °F (146 °C) (Closed cup)
269 °C
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
N-ETHENYLFORMAMIDE
013162-05-5
83,191
N-ethenylformamide
C=CNC=O
InChI=1S/C3H5NO/c1-2-4-3-5/h2-3H,1H2,(H,4,5)
ZQXSMRAEXCEDJD-UHFFFAOYSA-N
C3H5NO
71.08
71.037114
0
29.1
42
0
1
1
1
5
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TANTALUM BROMIDE
013451-11-1
83,480
pentabromotantalum
Br[Ta](Br)(Br)(Br)Br
InChI=1S/5BrH.Ta/h5*1H;/q;;;;;+5/p-5
GCPVYIPZZUPXPB-UHFFFAOYSA-I
Br5Ta
580.47
579.53559
null
0
37
0
0
0
0
6
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2-PROPENOIC ACID, 2-CARBOXYETHYL ESTER
024615-84-7
90,558
3-prop-2-enoyloxypropanoic acid
C=CC(=O)OCCC(=O)O
InChI=1S/C6H8O4/c1-2-6(9)10-4-3-5(7)8/h2H,1,3-4H2,(H,7,8)
CYUZOYPRAQASLN-UHFFFAOYSA-N
C6H8O4
144.12
144.042259
0.2
63.6
150
0
1
4
5
10
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
IRON(II) TETRAFLUOROBORATE HEXAHYDRATE
013877-16-2
15,762,351
iron(2+);ditetrafluoroborate;hexahydrate
[B-](F)(F)(F)F.[B-](F)(F)(F)F.O.O.O.O.O.O.[Fe+2]
InChI=1S/2BF4.Fe.6H2O/c2*2-1(3,4)5;;;;;;;/h;;;6*1H2/q2*-1;+2;;;;;;
NKQGOEGCKHXNEP-UHFFFAOYSA-N
B2F8FeH12O6
337.55
338.004159
null
6
19
0
6
16
0
17
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
INDIUM(III) CHLORIDE HYDRATE
143983-91-9
60,196,432
trichloroindigane;dihydrate
O.O.Cl[In](Cl)Cl
InChI=1S/3ClH.In.2H2O/h3*1H;;2*1H2/q;;;+3;;/p-3
CDMSGDWIWMVTBA-UHFFFAOYSA-K
Cl3H4InO2
257.2
255.831566
null
2
8
0
2
2
0
6
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
LANTHANUM STRONTIUM COBALT OXIDE
108916-09-2
21,977,166
distrontium;bis(cobalt(2+));bis(lanthanum(3+));heptakis(oxygen(2-))
[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Co+2].[Co+2].[Sr+2].[Sr+2].[La+3].[La+3]
InChI=1S/2Co.2La.7O.2Sr/q2*+2;2*+3;7*-2;2*+2
WMNWIUWYKHBAKA-UHFFFAOYSA-N
Co2La2O7Sr2
682.9
683.45474
null
7
0
0
0
7
0
13
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
2-(AMINOMETHYL)-2-METHYL-1,3-PROPANEDIAMINE TRIHYDROCHLORIDE
031044-82-3
53,411,811
2-(aminomethyl)-2-methylpropane-1,3-diamine;trihydrochloride
CC(CN)(CN)CN.Cl.Cl.Cl
InChI=1S/C5H15N3.3ClH/c1-5(2-6,3-7)4-8;;;/h2-4,6-8H2,1H3;3*1H
GBKDQELEERCHSD-UHFFFAOYSA-N
C5H18Cl3N3
226.6
225.056631
null
78.1
50
0
6
3
3
11
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
BUT-3-ENOIC ACID
000625-38-7
32,743
but-3-enoic acid
C=CCC(=O)O
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)
PVEOYINWKBTPIZ-UHFFFAOYSA-N
C4H6O2
86.09
86.036779
0.5
37.3
65
0
1
2
2
6
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
TRIDECYLAMINE
086089-17-0
22,833,454
8-ethylundecan-1-amine
CCCC(CC)CCCCCCCN
InChI=1S/C13H29N/c1-3-10-13(4-2)11-8-6-5-7-9-12-14/h13H,3-12,14H2,1-2H3
KFBNTNYCQVDLBK-UHFFFAOYSA-N
C13H29N
199.38
199.23
5.1
26
101
0
1
1
10
14
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
3,6,9,12,15,18-HEXAOXATRIACONTAN-1-OL
003055-96-7
18,282
2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
InChI=1S/C24H50O7/c1-2-3-4-5-6-7-8-9-10-11-13-26-15-17-28-19-21-30-23-24-31-22-20-29-18-16-27-14-12-25/h25H,2-24H2,1H3
OJCFEGKCRWEVSN-UHFFFAOYSA-N
C24H50O7
450.6
450.355654
4.4
75.6
306
0
1
7
28
31
null
null
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
CUPRIC FORMATE TETRAHYDRATE
005893-61-8
6,432,244
copper;diformate;tetrahydrate
C(=O)[O-].C(=O)[O-].O.O.O.O.[Cu+2]
InChI=1S/2CH2O2.Cu.4H2O/c2*2-1-3;;;;;/h2*1H,(H,2,3);;4*1H2/q;;+2;;;;/p-2
LSIWWRSSSOYIMS-UHFFFAOYSA-L
C2H10CuO8
225.64
224.967164
null
84.3
7
0
4
8
0
11
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
N1,N2-BIS(1,1-DIMETHYLETHYL)-1,2-ETHANEDIAMINE
004062-60-6
77,680
N,N'-ditert-butylethane-1,2-diamine
CC(C)(C)NCCNC(C)(C)C
InChI=1S/C10H24N2/c1-9(2,3)11-7-8-12-10(4,5)6/h11-12H,7-8H2,1-6H3
KGHYGBGIWLNFAV-UHFFFAOYSA-N
C10H24N2
172.31
172.193949
1.3
24.1
101
0
2
2
5
12
null
null
0
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
BUTANAL, OXIME
000110-69-0
8,069
N-butylidenehydroxylamine
CCCC=NO
InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3
KGGVGTQEGGOZRN-UHFFFAOYSA-N
C4H9NO
87.12
87.068414
0.8
32.6
42
0
1
2
2
6
136 °F (NTP, 1992)
306 °F at 760 mmHg (NTP, 1992)
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
Carbamic acid, N-methyldithio-, sodium salt
000137-42-8
5,366,415
sodium N-methylcarbamodithioate
CNC(=S)[S-].[Na+]
InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1
AFCCDDWKHLHPDF-UHFFFAOYSA-M
C2H4NNaS2
129.18
128.968286
null
45.1
46
0
1
2
0
6
null
BP: 110 °C /Commercial product/
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
PROPANOIC ACID, PENTAFLUORO-, SILVER(1+) SALT
000509-09-1
62,355
silver 2,2,3,3,3-pentafluoropropanoate
C(=O)(C(C(F)(F)F)(F)F)[O-].[Ag+]
InChI=1S/C3HF5O2.Ag/c4-2(5,1(9)10)3(6,7)8;/h(H,9,10);/q;+1/p-1
XAYJXAUUXJTOSI-UHFFFAOYSA-M
C3AgF5O2
270.89
269.88694
null
40.1
142
0
0
7
0
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXANOIC ACID, 2-BROMO-, ETHYL ESTER
000615-96-3
79,072
ethyl 2-bromohexanoate
CCCCC(C(=O)OCC)Br
InChI=1S/C8H15BrO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3
KOUAQOCYMAENKN-UHFFFAOYSA-N
C8H15BrO2
223.11
222.02554
3.1
26.3
115
0
0
2
6
11
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
THIOCYANIC ACID, BUTYL ESTER
000628-83-1
12,357
butyl thiocyanate
CCCCSC#N
InChI=1S/C5H9NS/c1-2-3-4-7-5-6/h2-4H2,1H3
HXNXAEYAXNPLHJ-UHFFFAOYSA-N
C5H9NS
115.2
115.045571
2
49.1
71
0
0
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
BUTANEDIOIC ACID, MONOETHYL ESTER
001070-34-4
70,610
4-ethoxy-4-oxobutanoic acid
CCOC(=O)CCC(=O)O
InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)
LOLKAJARZKDJTD-UHFFFAOYSA-N
C6H10O4
146.14
146.057909
0.5
63.6
130
0
1
4
5
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
1
0
1
1
0
1
PROPANENITRILE, 3-(DICHLOROMETHYLSILYL)-
001071-21-2
70,614
3-[dichloro(methyl)silyl]propanenitrile
C[Si](CCC#N)(Cl)Cl
InChI=1S/C4H7Cl2NSi/c1-8(5,6)4-2-3-7/h2,4H2,1H3
PXKPPXIGPAIWDZ-UHFFFAOYSA-N
C4H7Cl2NSi
168.09
166.972481
null
23.8
114
0
0
1
2
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BUTANENITRILE, 4-(DICHLOROMETHYLSILYL)-
001190-16-5
14,479
4-[dichloro(methyl)silyl]butanenitrile
C[Si](CCCC#N)(Cl)Cl
InChI=1S/C5H9Cl2NSi/c1-9(6,7)5-3-2-4-8/h2-3,5H2,1H3
UIFBMBZYGZSWQE-UHFFFAOYSA-N
C5H9Cl2NSi
182.12
180.988131
null
23.8
126
0
0
1
3
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
HEXANOIC ACID, 2-ETHYL-, STRONTIUM SALT
002457-02-5
102,822
strontium bis(2-ethylhexanoate)
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Sr+2]
InChI=1S/2C8H16O2.Sr/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
DLWBHRIWCMOQKI-UHFFFAOYSA-L
C16H30O4Sr
374
374.120022
null
80.3
93
0
0
4
8
21
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
0
1-AMINO-2-METHYL-2-PROPANOL
002854-16-2
95,102
1-amino-2-methylpropan-2-ol
CC(C)(CN)O
InChI=1S/C4H11NO/c1-4(2,6)3-5/h6H,3,5H2,1-2H3
LXQMHOKEXZETKB-UHFFFAOYSA-N
C4H11NO
89.14
89.084064
-0.8
46.3
42
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
1-DODECANAMINE, N-DODECYL-N-METHYL-
002915-90-4
76,205
N-dodecyl-N-methyldodecan-1-amine
CCCCCCCCCCCCN(C)CCCCCCCCCCCC
InChI=1S/C25H53N/c1-4-6-8-10-12-14-16-18-20-22-24-26(3)25-23-21-19-17-15-13-11-9-7-5-2/h4-25H2,1-3H3
UWHRNIXHZAWBMF-UHFFFAOYSA-N
C25H53N
367.7
367.417801
11.4
3.2
214
0
0
1
22
26
null
null
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
BUTANAMIDE, 2-CHLORO-N-METHYL-3-OXO-
004116-10-3
20,065
2-chloro-N-methyl-3-oxobutanamide
CC(=O)C(C(=O)NC)Cl
InChI=1S/C5H8ClNO2/c1-3(8)4(6)5(9)7-2/h4H,1-2H3,(H,7,9)
XIWMZCRVSYHMER-UHFFFAOYSA-N
C5H8ClNO2
149.57
149.024356
0.1
46.2
135
0
1
2
2
9
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
TELLURIUM IODIDE (TEI4), (T-4)-
007790-48-9
82,255
null
[Te](I)(I)(I)I
InChI=1S/I4Te/c1-5(2,3)4
XCOKHDCPVWVFKS-UHFFFAOYSA-N
I4Te
635.2
637.5241
null
0
19
0
0
0
0
5
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
NIOBIUM BROMIDE (NBBR5)
013478-45-0
83,517
pentabromoniobium
Br[Nb](Br)(Br)(Br)Br
InChI=1S/5BrH.Nb/h5*1H;/q;;;;;+5/p-5
DSYRJFDOOSKABR-UHFFFAOYSA-I
Br5Nb
492.43
491.49396
null
0
37
0
0
0
0
6
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SULFUROUS ACID, ZINC SALT (1:1)
013597-44-9
159,685
zinc sulfite
[O-]S(=O)[O-].[Zn+2]
InChI=1S/H2O3S.Zn/c1-4(2)3;/h(H2,1,2,3);/q;+2/p-2
HSYFJDYGOJKZCL-UHFFFAOYSA-L
O3SZn
145.4
143.885957
null
82.4
18
0
0
4
0
5
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
9-OCTADECEN-1-AMINE, N,N-DIMETHYL-, (Z)-
014727-68-5
5,357,010
(Z)-N,N-dimethyloctadec-9-en-1-amine
CCCCCCCC/C=C\CCCCCCCCN(C)C
InChI=1S/C20H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h11-12H,4-10,13-20H2,1-3H3/b12-11-
DCNHQNGFLVPROM-QXMHVHEDSA-N
C20H41N
295.5
295.3239
8.2
3.2
208
0
0
1
16
21
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
2,7,9-TRIOXA-8-STANNATRIDECA-4,11-DIEN-13-OIC ACID, 8,8-DIBUTYL-3,6,10-TRIOXO-
015546-11-9
16,683,073
4-O-[dibutyl-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-methyl (Z)-but-2-enedioate
CCCC[Sn](OC(=O)/C=C\C(=O)OC)(OC(=O)/C=C\C(=O)OC)CCCC
InChI=1S/2C5H6O4.2C4H9.Sn/c2*1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h2*2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*3-2-;;;
WNDWDJLPMLWBHW-UDVCPWNYSA-L
C18H28O8Sn
491.1
492.08062
null
105
518
0
0
8
16
27
null
null
0
0
0
1
0
0
1
1
0
0
1
0
0
1
0
0
1
1
1
1
SULFURIC ACID, MONODODECYL ESTER, ALUMINUM SALT
016509-02-7
167,546
aluminum dodecyl sulfate
CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Al+3]
InChI=1S/3C12H26O4S.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h3*2-12H2,1H3,(H,13,14,15);/q;;;+3/p-3
BMNCMOOEMRLNKB-UHFFFAOYSA-K
C36H75AlO12S3
823.2
822.423605
null
224
230
0
0
12
33
52
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2-PROPENOIC ACID, 3-(DIMETHYLAMINO)PROPYL ESTER
018526-07-3
87,693
3-(dimethylamino)propyl prop-2-enoate
CN(C)CCCOC(=O)C=C
InChI=1S/C8H15NO2/c1-4-8(10)11-7-5-6-9(2)3/h4H,1,5-7H2,2-3H3
UFQHFMGRRVQFNA-UHFFFAOYSA-N
C8H15NO2
157.21
157.110279
1.5
29.5
132
0
0
3
6
11
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2-PROPANOL, 1-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]-
029513-72-2
122,403
1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propan-2-ol
CC(CNCCNCCNCCN)O
InChI=1S/C9H24N4O/c1-9(14)8-13-7-6-12-5-4-11-3-2-10/h9,11-14H,2-8,10H2,1H3
GKCQLFULQJJWIF-UHFFFAOYSA-N
C9H24N4O
204.31
204.195011
-2.3
82.3
113
0
5
5
10
14
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
DECYL DIMETHYL OCTYL AMMONIUM CHLORIDE
032426-11-2
61,906
decyl-dimethyl-octylazanium chloride
CCCCCCCCCC[N+](C)(C)CCCCCCCC.[Cl-]
InChI=1S/C20H44N.ClH/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2;/h5-20H2,1-4H3;1H/q+1;/p-1
SCXCDVTWABNWLW-UHFFFAOYSA-M
C20H44ClN
334
333.316228
null
0
198
0
0
1
16
22
null
null
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
PROPANOIC ACID, 3-MERCAPTO-, 2-ETHYLHEXYL ESTER
050448-95-8
92,640
2-ethylhexyl 3-sulfanylpropanoate
CCCCC(CC)COC(=O)CCS
InChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3
SUODCTNNAKSRHB-UHFFFAOYSA-N
C11H22O2S
218.36
218.134051
3.5
27.3
148
0
1
3
9
14
null
null
1
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
CHROMIUM CHLORIDE, BASIC
050925-66-1
6,711,251
chromium;hydrochloride
Cl.[Cr]
InChI=1S/ClH.Cr/h1H;
YECBRSTWAYLPIM-UHFFFAOYSA-N
ClCrH
88.46
87.917182
null
0
0
0
1
0
0
2
null
null
1
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
1-PROPANAMINE, 3-(ISOTRIDECYLOXY)-
050977-10-1
170,945
3-(11-methyldodecoxy)propan-1-amine
CC(C)CCCCCCCCCCOCCCN
InChI=1S/C16H35NO/c1-16(2)12-9-7-5-3-4-6-8-10-14-18-15-11-13-17/h16H,3-15,17H2,1-2H3
CUFBDUDYFHCIOH-UHFFFAOYSA-N
C16H35NO
257.45
257.271865
5.3
35.3
148
0
1
2
14
18
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
ACETIC ACID, BROMO-, 2,2,2-TRIFLUOROETHYL ESTER
061433-91-8
109,083
2,2,2-trifluoroethyl 2-bromoacetate
C(C(=O)OCC(F)(F)F)Br
InChI=1S/C4H4BrF3O2/c5-1-3(9)10-2-4(6,7)8/h1-2H2
IKQJUNXXIIHEKP-UHFFFAOYSA-N
C4H4BrF3O2
220.97
219.93468
2
26.3
122
0
0
5
3
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-PROPANAMINE, 3-[2-(DIMETHYLAMINO)ETHOXY]-
065573-13-9
103,419
3-[2-(dimethylamino)ethoxy]propan-1-amine
CN(C)CCOCCCN
InChI=1S/C7H18N2O/c1-9(2)5-7-10-6-3-4-8/h3-8H2,1-2H3
SCRPVVLMUUQILK-UHFFFAOYSA-N
C7H18N2O
146.23
146.141913
-0.5
38.5
66
0
1
3
6
10
null
null
0
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
1-PROPANAMINIUM, N-ETHYL-N,N-DIMETHYL-3-[(1-OXOOCTADECYL)AMINO]-, ETHYL SULFAT
067846-16-6
105,793
ethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;ethyl sulfate
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChI=1S/C25H52N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)26-23-21-24-27(3,4)6-2;1-2-6-7(3,4)5/h5-24H2,1-4H3;2H2,1H3,(H,3,4,5)
WBJQGBBEPJLNKP-UHFFFAOYSA-N
C27H58N2O5S
522.8
522.406644
null
104
445
0
1
5
22
35
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2-OCTYNOIC ACID, 2-PROPENYL ESTER
073157-43-4
155,771
prop-2-enyl oct-2-ynoate
CCCCCC#CC(=O)OCC=C
InChI=1S/C11H16O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-7,10H2,1H3
YJHAHRNANWIZTN-UHFFFAOYSA-N
C11H16O2
180.24
180.11503
3.8
26.3
217
0
0
2
6
13
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
1,3-PROPANEDIAMINE, N-[3-(ISODECYLOXY)PROPYL]-, DIACETATE
134883-01-5
44,152,754
acetic acid;N'-[3-(8-methylnonoxy)propyl]propane-1,3-diamine
CC(C)CCCCCCCOCCCNCCCN.CC(=O)O.CC(=O)O
InChI=1S/C16H36N2O.2C2H4O2/c1-16(2)10-6-4-3-5-7-14-19-15-9-13-18-12-8-11-17;2*1-2(3)4/h16,18H,3-15,17H2,1-2H3;2*1H3,(H,3,4)
LMEYUFCSRYCLDS-UHFFFAOYSA-N
C20H44N2O5
392.6
392.325023
null
122
194
0
4
7
15
27
null
null
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1,3-PROPYLENEDIAMINETETRAACETIC ACID
001939-36-2
80,296
2-[3-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]acetic acid
C(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O
InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
DMQQXDPCRUGSQB-UHFFFAOYSA-N
C11H18N2O8
306.27
306.106316
-5.5
156
330
0
4
10
12
21
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
alpha-(2-propylheptyl)-omega-hydroxy-Poly(oxy-1,2-ethanediyl)
160875-66-1
57,591,608
2-(2-propylheptoxy)ethanol
CCCCCC(CCC)COCCO
InChI=1S/C12H26O2/c1-3-5-6-8-12(7-4-2)11-14-10-9-13/h12-13H,3-11H2,1-2H3
UKALMWDUKSISLP-UHFFFAOYSA-N
C12H26O2
202.33
202.19328
3.6
29.5
104
0
1
2
10
14
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2,2'-(9-OCTADECENYLIMINO)BISETHANOL
025307-17-9
6,537,107
2-[2-hydroxyethyl-[(E)-octadec-9-enyl]amino]ethanol
CCCCCCCC/C=C/CCCCCCCCN(CCO)CCO
InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3/b10-9+
BITAPBDLHJQAID-MDZDMXLPSA-N
C22H45NO2
355.6
355.34503
6.8
43.7
263
0
2
3
20
25
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
BARIUM ACETATE
000543-80-6
10,980
barium(2+) diacetate
CC(=O)[O-].CC(=O)[O-].[Ba+2]
InChI=1S/2C2H4O2.Ba/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
ITHZDDVSAWDQPZ-UHFFFAOYSA-L
C4H6BaO4
255.41
255.931856
null
80.3
25
0
0
4
0
9
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
POTASSIUM BINOXALATE
000127-95-7
23,662,386
potassium 2-hydroxy-2-oxoacetate
C(=O)(C(=O)[O-])O.[K+]
InChI=1S/C2H2O4.K/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+1/p-1
JMTCDHVHZSGGJA-UHFFFAOYSA-M
C2HKO4
128.13
127.95119
null
77.4
87
0
1
4
1
7
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
AMMONIUM BICARBONATE
001066-33-7
14,013
azanium hydrogen carbonate
C(=O)(O)[O-].[NH4+]
InChI=1S/CH2O3.H3N/c2-1(3)4;/h(H2,2,3,4);1H3
ATRRKUHOCOJYRX-UHFFFAOYSA-N
CH5NO3
79.056
79.026943
null
61.4
24
0
2
3
0
5
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1,5-PENTANEDIOL
000111-29-5
8,105
pentane-1,5-diol
C(CCO)CCO
InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
ALQSHHUCVQOPAS-UHFFFAOYSA-N
C5H12O2
104.15
104.08373
-0.1
40.5
25
0
2
2
4
7
129 °C (265 °F) (open cup)
240 °C
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
LITHIUM SULFATE
010377-48-7
66,320
dilithium;sulfate
[Li+].[Li+].[O-]S(=O)(=O)[O-]
InChI=1S/2Li.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
INHCSSUBVCNVSK-UHFFFAOYSA-L
Li2O4S
110
109.983737
null
88.6
62
0
0
4
0
7
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
THIOMALIC ACID
000070-49-5
6,268
2-sulfanylbutanedioic acid
C(C(C(=O)O)S)C(=O)O
InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)
NJRXVEJTAYWCQJ-UHFFFAOYSA-N
C4H6O4S
150.16
149.99868
-0.4
75.6
133
0
3
5
3
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
POTASSIUM CYANATE
000590-28-3
11,378,442
potassium cyanate
C(#N)[O-].[K+]
InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1
GKKCIDNWFBPDBW-UHFFFAOYSA-M
CKNO
81.115
80.961695
null
46.9
34
0
0
2
0
4
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0