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
LEAD VANADIUM OXIDE (PBV2O6)
010099-79-3
61,471
lead(2+);bis(oxido(dioxo)vanadium)
[O-][V](=O)=O.[O-][V](=O)=O.[Pb+2]
InChI=1S/6O.Pb.2V/q;;;;2*-1;+2;;
OGRLITDAVSILTM-UHFFFAOYSA-N
O6PbV2
405
405.83406
null
114
36
0
0
6
0
9
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
SULFURIC ACID, AMMONIUM IRON(3+) SALT (2:1:1)
010138-04-2
61,485
azanium;iron(3+);disulfate
[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3]
InChI=1S/Fe.H3N.2H2O4S/c;;2*1-5(2,3)4/h;1H3;2*(H2,1,2,3,4)/q+3;;;/p-3
XGGLLRJQCZROSE-UHFFFAOYSA-K
FeH4NO8S2
266
265.872769
null
178
62
0
1
8
0
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PHOSPHOROUS ACID
010294-56-1
107,909
phosphorous acid
OP(O)O
InChI=1S/H3O3P/c1-4(2)3/h1-3H
OJMIONKXNSYLSR-UHFFFAOYSA-N
H3O3P
81.996
81.981981
-1.5
60.7
8
0
3
3
0
4
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1-PROPENE, 1,1,2,3-TETRACHLORO-
010436-39-2
25,281
1,1,2,3-tetrachloroprop-1-ene
C(C(=C(Cl)Cl)Cl)Cl
InChI=1S/C3H2Cl4/c4-1-2(5)3(6)7/h1H2
UMGQVBVEWTXECF-UHFFFAOYSA-N
C3H2Cl4
179.9
179.888111
3
0
80
0
0
0
1
7
null
null
1
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
9-OCTADECEN-1-AMINIUM, N,N,N-TRIMETHYL-, CHLORIDE, (Z)-
010450-69-8
6,436,370
trimethyl-[(Z)-octadec-9-enyl]azanium chloride
CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)C.[Cl-]
InChI=1S/C21H44N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h12-13H,5-11,14-21H2,1-4H3;1H/q+1;/p-1/b13-12-;
HVLUSYMLLVVXGI-USGGBSEESA-M
C21H44ClN
346
345.316228
null
0
237
0
0
1
16
23
null
null
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
1,3-PROPANEDIAMINE, N,N'-1,2-ETHANEDIYLBIS-
010563-26-5
25,378
N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
C(CN)CNCCNCCCN
InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2
RXFCIXRFAJRBSG-UHFFFAOYSA-N
C8H22N4
174.29
174.184447
-1.8
76.1
67
0
4
4
9
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
LEAD TANTALUM OXIDE (PBTA2O6)
012065-68-8
16,685,095
(dioxotantaliooxy-lambda2-plumbanyl)oxy-dioxotantalum
O=[Ta](=O)O[Pb]O[Ta](=O)=O
InChI=1S/6O.Pb.2Ta
KNSIKTVGKTWOGA-UHFFFAOYSA-N
O6PbTa2
665
665.84214
null
86.7
150
0
0
6
2
9
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
CADMIUM ZINC SULFIDE ((CD,ZN)S)
012442-27-2
19,733,971
zinc;cadmium(2+);sulfide
[S-2].[Zn+2].[Cd+2]
InChI=1S/Cd.S.Zn/q+2;-2;+2
SWNQWWDIBQLFNK-UHFFFAOYSA-N
CdSZn+2
209.9
209.804578
null
1
0
2
0
1
0
3
null
null
0
0
0
1
0
1
0
0
0
0
1
0
0
1
0
0
0
0
1
0
LEAD, BIS(OCTADECANOATO)DIOXOTRI-
012578-12-0
20,849,331
bis[(octadecyl-lambda2-plumbanyl)oxy]lead
CCCCCCCCCCCCCCCCCC[Pb]O[Pb]O[Pb]CCCCCCCCCCCCCCCCCC
InChI=1S/2C18H37.2O.3Pb/c2*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;;;;/h2*1,3-18H2,2H3;;;;;
VDBIDHFJMXOQTB-UHFFFAOYSA-N
C36H74O2Pb3
1,160
1,160.49665
null
18.5
401
0
0
2
38
41
null
null
0
0
1
1
0
1
0
0
0
0
1
0
0
1
0
0
0
0
1
0
NICKEL CARBONATE HYDROXIDE
012607-70-4
13,090,915
tris(nickel(2+));carbonate;tetrahydroxide
C(=O)([O-])[O-].[OH-].[OH-].[OH-].[OH-].[Ni+2].[Ni+2].[Ni+2]
InChI=1S/CH2O3.3Ni.4H2O/c2-1(3)4;;;;;;;/h(H2,2,3,4);;;;4*1H2/q;3*+2;;;;/p-6
ATYNVYNPWGEMMI-UHFFFAOYSA-H
CH4Ni3O7
304.12
303.797171
null
67.2
18
0
4
7
0
11
null
null
1
0
1
1
0
1
1
0
0
0
1
0
0
1
1
0
1
1
1
0
LEAD TITANIUM ZIRCONIUM OXIDE (PB(TI,ZR)O3)
012626-81-2
159,452
lead(2+);pentakis(oxygen(2-));titanium(4+);zirconium(4+)
[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Zr+4].[Pb+2]
InChI=1S/5O.Pb.Ti.Zr/q5*-2;+2;2*+4
HFGPZNIAWCZYJU-UHFFFAOYSA-N
O5PbTiZr
426
425.80386
null
5
0
0
0
5
0
8
null
null
1
0
1
1
0
1
1
1
0
0
0
0
0
1
0
0
1
0
1
0
OCTADECANAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-, MONOACETATE
013282-70-7
83,300
acetic acid;N-[3-(dimethylamino)propyl]octadecanamide
CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C.CC(=O)O
InChI=1S/C23H48N2O.C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3;1-2(3)4/h4-22H2,1-3H3,(H,24,26);1H3,(H,3,4)
PKRDZHPWYDJXPO-UHFFFAOYSA-N
C25H52N2O3
428.7
428.397794
null
69.6
323
0
2
4
20
30
null
null
1
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
MOLYBDENUM CHLORIDE (MOCL4)
013320-71-3
83,340
tetrachloromolybdenum
Cl[Mo](Cl)(Cl)Cl
InChI=1S/4ClH.Mo/h4*1H;/q;;;;+4/p-4
OYMJNIHGVDEDFX-UHFFFAOYSA-J
Cl4Mo
237.8
239.777864
null
0
19
0
0
0
0
5
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
STANNANE, BUTYLCHLORODIHYDROXY-
013355-96-9
83,368
butyl(chloro)tin;dihydrate
CCCC[Sn]Cl.O.O
InChI=1S/C4H9.ClH.2H2O.Sn/c1-3-4-2;;;;/h1,3-4H2,2H3;1H;2*1H2;/q;;;;+1/p-1
YWFUVTMPYOLBDB-UHFFFAOYSA-M
C4H13ClO2Sn
247.31
247.96261
null
2
30
0
2
2
2
8
null
null
1
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
SULFAMOYL CHLORIDE, DIMETHYL-
013360-57-1
83,372
N,N-dimethylsulfamoyl chloride
CN(C)S(=O)(=O)Cl
InChI=1S/C2H6ClNO2S/c1-4(2)7(3,5)6/h1-2H3
JFCHSQDLLFJHOA-UHFFFAOYSA-N
C2H6ClNO2S
143.59
142.980777
0.3
45.8
132
0
0
3
1
7
null
null
0
1
1
1
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
PERIODIC ACID (HIO4)
013444-71-8
65,185
periodic acid
OI(=O)(=O)=O
InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)
KHIWWQKSHDUIBK-UHFFFAOYSA-N
HIO4
191.91
191.89196
-1.3
71.4
114
0
1
4
0
5
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
1,3-PROPANEDIAMINE, N-(2-AMINOETHYL)-
013531-52-7
26,091
N'-(2-aminoethyl)propane-1,3-diamine
C(CN)CNCCN
InChI=1S/C5H15N3/c6-2-1-4-8-5-3-7/h8H,1-7H2
DTSDBGVDESRKKD-UHFFFAOYSA-N
C5H15N3
117.19
117.126598
-1.7
64.1
38
0
3
3
5
8
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
2-PROPENOIC ACID, 2-(2-HYDROXYETHOXY)ETHYL ESTER
013533-05-6
61,642
2-(2-hydroxyethoxy)ethyl prop-2-enoate
C=CC(=O)OCCOCCO
InChI=1S/C7H12O4/c1-2-7(9)11-6-5-10-4-3-8/h2,8H,1,3-6H2
RWXMAAYKJDQVTF-UHFFFAOYSA-N
C7H12O4
160.17
160.073559
-0.4
55.8
122
0
1
4
7
11
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
CHROMIC ACID (H2CRO4), COPPER(2+) SALT (1:1)
013548-42-0
61,646
copper dioxido(dioxo)chromium
[O-][Cr](=O)(=O)[O-].[Cu+2]
InChI=1S/Cr.Cu.4O/q;+2;;;2*-1
PWGQHOJABIQOOS-UHFFFAOYSA-N
CrCuO4
179.54
178.84976
null
80.3
62
0
0
4
0
6
null
null
1
0
0
1
0
1
1
0
0
0
0
0
0
0
0
0
0
1
0
0
1-DODECANAMINIUM, N,N,N-TRIMETHYL-, METHYL SULFATE
013623-06-8
83,621
dodecyl(trimethyl)azanium;methyl sulfate
CCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChI=1S/C15H34N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;1-5-6(2,3)4/h5-15H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
ODGXMRVMAFAHQH-UHFFFAOYSA-M
C16H37NO4S
339.5
339.24433
null
74.8
226
0
0
4
11
22
null
null
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
3,9-UNDECADIEN-2-ONE, 6,10-DIMETHYL-
013835-41-1
6,438,023
(3E)-6,10-dimethylundeca-3,9-dien-2-one
CC(CCC=C(C)C)C/C=C/C(=O)C
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,10,12H,5,8-9H2,1-4H3/b10-6+
SLMWIBBJFMTGLJ-UXBLZVDNSA-N
C13H22O
194.31
194.167065
4
17.1
219
0
0
1
6
14
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
PERIODIC ACID (H5IO6), TRISODIUM SALT
013940-38-0
9,796,123
trisodium;dihydroxy-trioxido-oxo-lambda7-iodane
OI(=O)(O)([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChI=1S/H5IO6.3Na/c2-1(3,4,5,6)7;;;/h(H5,2,3,4,5,6,7);;;/q;3*+1/p-3
DSYMXPNUZLZKOA-UHFFFAOYSA-K
H2INa3O6
293.89
293.85892
null
127
122
0
2
6
0
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
COBALTOUS SULFAMATE
014017-41-5
26,398
cobalt(2+) disulfamate
NS(=O)(=O)[O-].NS(=O)(=O)[O-].[Co+2]
InChI=1S/Co.2H3NO3S/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2
WLQXLCXXAPYDIU-UHFFFAOYSA-L
CoH4N2O6S2
251.11
250.884272
null
183
79
0
2
8
0
11
null
null
1
0
0
1
0
1
1
1
0
0
1
0
0
1
1
0
1
1
0
1
ETHANOL, 2-BUTOXY-, DIHYDROGEN PHOSPHATE
014260-98-1
62,009
2-butoxyethyl dihydrogen phosphate
CCCCOCCOP(=O)(O)O
InChI=1S/C6H15O5P/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H2,7,8,9)
TVAJJUOMNRUGQA-UHFFFAOYSA-N
C6H15O5P
198.15
198.065711
-0.5
76
143
0
2
5
7
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
9-OCTADECEN-1-AMINE, N,N-DIMETHYL-, N-OXIDE, (Z)-
014351-50-9
6,435,847
(Z)-N,N-dimethyloctadec-9-en-1-amine oxide
CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)[O-]
InChI=1S/C20H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h11-12H,4-10,13-20H2,1-3H3/b12-11-
QCTZUSWOKFCWNB-QXMHVHEDSA-N
C20H41NO
311.5
311.318815
7.6
18.1
248
0
0
1
16
22
null
null
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ZINC AMMONIUM CHLORIDE [CAS NO. 014639-98-6]
014639-98-6
11,493,111
triazanium;zinc;pentachloride
[NH4+].[NH4+].[NH4+].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
InChI=1S/5ClH.3H3N.Zn/h5*1H;3*1H3;/q;;;;;;;;+2/p-2
IYBCULKOHOEVED-UHFFFAOYSA-L
Cl5H12N3Zn
296.8
294.873578
null
3
0
0
3
5
0
9
null
null
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
1
DIPHOSPHORIC ACID, TRISODIUM SALT
014691-80-6
161,081
trisodium;[hydroxy(oxido)phosphoryl] phosphate
OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChI=1S/3Na.H4O7P2/c;;;1-8(2,3)7-9(4,5)6/h;;;(H2,1,2,3)(H2,4,5,6)/q3*+1;/p-3
MLIKYFGFHUYZAL-UHFFFAOYSA-K
HNa3O7P2
243.92
243.889059
null
133
154
0
1
7
1
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
BUTANOIC ACID, 4-CHLORO-4-OXO-, ETHYL ESTER
014794-31-1
84,648
ethyl 4-chloro-4-oxobutanoate
CCOC(=O)CCC(=O)Cl
InChI=1S/C6H9ClO3/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3
IXZFDJXHLQQSGQ-UHFFFAOYSA-N
C6H9ClO3
164.59
164.024022
1.5
43.4
133
0
0
3
5
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
COBALT COMPLEX
014931-83-0
84,702
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;cobalt(2+)
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Co+2]
InChI=1S/C10H16N2O8.Co/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);/q;+2/p-4
TWJZAIVFYJWAJC-UHFFFAOYSA-J
C10H12CoN2O8-2
347.14
346.992559
null
167
293
-2
0
10
7
21
null
null
1
0
0
1
0
0
1
0
0
0
1
0
0
1
1
0
0
1
0
0
AURATE(1-), TETRACHLORO-, SODIUM, (SP-4-1)-
015189-51-2
27,127
sodium tetrachlorogold(1-)
[Na+].Cl[Au-](Cl)(Cl)Cl
InChI=1S/Au.4ClH.Na/h;4*1H;/q+3;;;;;+1/p-4
IXPWAPCEBHEFOV-UHFFFAOYSA-J
AuCl4Na
361.8
361.8288
null
0
19
0
0
1
0
6
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
NITRIC ACID, AMMONIUM CALCIUM SALT
015245-12-2
3,080,697
azanium;calcium;nitrate
[NH4+].[N+](=O)([O-])[O-].[Ca+2]
InChI=1S/Ca.NO3.H3N/c;2-1(3)4;/h;;1H3/q+2;-1;/p+1
ODWUWCGCBFIGKX-UHFFFAOYSA-O
CaH4N2O3+2
120.12
119.984783
null
63.9
18
2
1
3
0
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
PHOSPHONIC ACID, SODIUM SALT
015475-67-9
159,759
sodium phosphorous acid
OP(O)O.[Na+]
InChI=1S/Na.H3O3P/c;1-4(2)3/h;1-3H/q+1;
OPVVJRSLPIWLLG-UHFFFAOYSA-N
H3NaO3P+
104.986
104.97175
null
60.7
8
1
3
3
0
5
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
OCTANOIC ACID, LEAD SALT
015696-43-2
61,811
lead(2+);octanoate
CCCCCCCC(=O)[O-].[Pb+2]
InChI=1S/C8H16O2.Pb/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+2/p-1
DSSXKBBEJCDMBT-UHFFFAOYSA-M
C8H15O2Pb+
350
351.08386
null
40.1
83
1
0
2
5
11
null
null
0
0
1
1
0
1
0
0
0
0
1
0
0
1
0
0
0
0
1
0
HEXANOIC ACID, 2-ETHYL-, MANGANESE SALT
015956-58-8
87,124,287
2-ethylhexanoic acid;manganese
CCCCC(CC)C(=O)O.[Mn]
InChI=1S/C8H16O2.Mn/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);
LUIOCLKGJHSWRZ-UHFFFAOYSA-N
C8H16MnO2
199.15
199.053073
null
37.3
99
0
1
2
5
11
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
1
0
0
1
1
1
1
CARBAMIMIDOTHIOIC ACID, 2-(DIMETHYLAMINO)ETHYL ESTER, DIHYDROCHLORIDE
016111-27-6
85,295
2-(dimethylamino)ethyl carbamimidothioate;dihydrochloride
CN(C)CCSC(=N)N.Cl.Cl
InChI=1S/C5H13N3S.2ClH/c1-8(2)3-4-9-5(6)7;;/h3-4H2,1-2H3,(H3,6,7);2*1H
FXBRVWUWVBAZKC-UHFFFAOYSA-N
C5H15Cl2N3S
220.16
219.036374
null
78.4
92
0
4
3
4
11
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
1
0
1
1
0
1
2-PROPANOL, 1-BUTOXY-3-CHLORO-
016224-33-2
27,759
1-butoxy-3-chloropropan-2-ol
CCCCOCC(CCl)O
InChI=1S/C7H15ClO2/c1-2-3-4-10-6-7(9)5-8/h7,9H,2-6H2,1H3
IZHGMMBZJWHGND-UHFFFAOYSA-N
C7H15ClO2
166.64
166.076057
1.3
29.5
68
0
1
2
6
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
ETHANOL, 2-(PROPYLAMINO)-
016369-21-4
85,382
2-(propylamino)ethanol
CCCNCCO
InChI=1S/C5H13NO/c1-2-3-6-4-5-7/h6-7H,2-5H2,1H3
BCLSJHWBDUYDTR-UHFFFAOYSA-N
C5H13NO
103.16
103.099714
0
32.3
31
0
2
2
4
7
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
BUTANAL, 3-(METHYLTHIO)-
016630-52-7
61,845
3-methylsulfanylbutanal
CC(CC=O)SC
InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
NCBDFIPMWRKPDU-UHFFFAOYSA-N
C5H10OS
118.2
118.045236
0.7
42.4
54
0
0
2
3
7
null
63.00 to 65.00 °C. @ 10.00 mm Hg
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
9,12-OCTADECADIENOIC ACID (Z,Z)-, LEAD SALT
016996-51-3
6,435,856
lead(2+);(9Z,12Z)-octadeca-9,12-dienoic acid
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.[Pb+2]
InChI=1S/C18H32O2.Pb/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+2/b7-6-,10-9-;
CKBGFVUADMYSBT-NBTZWHCOSA-N
C18H32O2Pb+2
487
488.21688
null
37.3
267
2
1
2
14
21
null
null
0
0
1
1
0
1
0
0
0
0
1
0
0
1
0
0
0
0
1
0
ACETIC ACID, ISOCYANATO-, BUTYL ESTER
017046-22-9
86,921
butyl 2-isocyanatoacetate
CCCCOC(=O)CN=C=O
InChI=1S/C7H11NO3/c1-2-3-4-11-7(10)5-8-6-9/h2-5H2,1H3
RMZSOGJUEUFCBK-UHFFFAOYSA-N
C7H11NO3
157.17
157.073893
2.3
55.7
161
0
0
4
6
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
1
0
1
0
0
1
2,4-HEXADIEN-1-OL, (E,E)-
017102-64-6
641,256
(2E,4E)-hexa-2,4-dien-1-ol
C/C=C/C=C/CO
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+
MEIRRNXMZYDVDW-MQQKCMAXSA-N
C6H10O
98.14
98.073165
1.1
20.2
72
0
1
1
2
7
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTANOIC ACID, COMPD. WITH 1-OCTANAMINE (1:1)
017463-34-2
161,224
octan-1-amine;octanoic acid
CCCCCCCCN.CCCCCCCC(=O)O
InChI=1S/C8H19N.C8H16O2/c1-2-3-4-5-6-7-8-9;1-2-3-4-5-6-7-8(9)10/h2-9H2,1H3;2-7H2,1H3,(H,9,10)
LQNPIBHEOATAEO-UHFFFAOYSA-N
C16H35NO2
273.45
273.266779
null
63.3
133
0
2
3
12
19
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
SILANETRIOL, PROPYL-, TRIACETATE
017865-07-5
87,339
[diacetyloxy(propyl)silyl] acetate
CCC[Si](OC(=O)C)(OC(=O)C)OC(=O)C
InChI=1S/C9H16O6Si/c1-5-6-16(13-7(2)10,14-8(3)11)15-9(4)12/h5-6H2,1-4H3
DKGZKEKMWBGTIB-UHFFFAOYSA-N
C9H16O6Si
248.3
248.071615
null
78.9
247
0
0
6
8
16
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9-OCTADECEN-1-AMINIUM, N,N-BIS(2-HYDROXYETHYL)-N-METHYL-, CHLORIDE,(Z)-
018448-65-2
6,436,489
bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride
CCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO.[Cl-]
InChI=1S/C23H48NO2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26;/h10-11,25-26H,3-9,12-23H2,1-2H3;1H/q+1;/p-1/b11-10-;
RBRXPPLNXDVMKG-GMFCBQQYSA-M
C23H48ClNO2
406.1
405.337358
null
40.5
299
0
2
3
20
27
null
null
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1-OCTADECANAMINIUM, N,N,N-TRIMETHYL-, METHYL SULFATE
018684-11-2
87,750
methyl sulfate;trimethyl(octadecyl)azanium
CCCCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChI=1S/C21H46N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5-6(2,3)4/h5-21H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
WYTNTFGZBBTWNR-UHFFFAOYSA-M
C22H49NO4S
423.7
423.33823
null
74.8
295
0
0
4
17
28
null
null
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1-BUTANAMINE, 4,4-DIMETHOXY-
019060-15-2
5,463,803
4,4-dimethoxybutan-1-amine
COC(CCCN)OC
InChI=1S/C6H15NO2/c1-8-6(9-2)4-3-5-7/h6H,3-5,7H2,1-2H3
TYVAXMOICMBSMT-UHFFFAOYSA-N
C6H15NO2
133.19
133.110279
-0.1
44.5
55
0
1
3
5
9
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
1-PROPANAMINIUM, N,N,N-TRIMETHYL-3-[(1-OXOOCTADECYL)AMINO]-, METHYLSULFATE
019277-88-4
87,995
methyl sulfate;trimethyl-[3-(octadecanoylamino)propyl]azanium
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChI=1S/C24H50N2O.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)25-22-20-23-26(2,3)4;1-5-6(2,3)4/h5-23H2,1-4H3;1H3,(H,2,3,4)
YWOAEHAIHZVTFA-UHFFFAOYSA-N
C25H54N2O5S
494.8
494.375344
null
104
414
0
1
5
20
33
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
2-ETHYLHEXANOIC ACID IRON SALT
019583-54-1
109,216
2-ethylhexanoic acid;methane
C.C.CCCCC(CC)C(=O)O
InChI=1S/C8H16O2.2CH4/c1-3-5-6-7(4-2)8(9)10;;/h7H,3-6H2,1-2H3,(H,9,10);2*1H4
IMVGFDIQASHWEF-UHFFFAOYSA-N
C10H24O2
176.3
176.17763
null
37.3
99
0
1
2
5
12
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
TETRADECANOIC ACID, LEAD SALT
020403-41-2
5,463,926
null
CCCCCCCCCCCCCC(=O)[O-].[Pb]
InChI=1S/C14H28O2.Pb/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h2-13H2,1H3,(H,15,16);/p-1
XGKFXFYGFVPPFC-UHFFFAOYSA-M
C14H27O2Pb-
434
435.17776
null
40.1
149
-1
0
2
11
17
null
null
0
0
1
1
0
1
0
0
0
0
1
0
0
1
0
0
0
0
1
0
1-PROPANESULFONIC ACID, 3-[(AMINOIMINOMETHYL)THIO]-
021668-81-5
89,008
3-carbamimidoylsulfanylpropane-1-sulfonic acid
C(CSC(=N)N)CS(=O)(=O)O
InChI=1S/C4H10N2O3S2/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
MQLJIOAPXLAGAP-UHFFFAOYSA-N
C4H10N2O3S2
198.3
198.013285
-0.6
138
218
0
3
5
5
11
null
null
0
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
2-ETHYLHEXANOIC ACID, COPPER SALT
022221-10-9
62,756
copper(1+);2-ethylhexanoate
CCCCC(CC)C(=O)[O-].[Cu+]
InChI=1S/C8H16O2.Cu/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
WRTFVVOZYCEDQD-UHFFFAOYSA-M
C8H15CuO2
206.75
206.036802
null
40.1
93
0
0
2
4
11
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
2-BUTANONE, 1,1-DICHLORO-3,3-DIMETHYL-
022591-21-5
31,432
1,1-dichloro-3,3-dimethylbutan-2-one
CC(C)(C)C(=O)C(Cl)Cl
InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3
UDWZXMQIEHAAQT-UHFFFAOYSA-N
C6H10Cl2O
169.05
168.01087
2.7
17.1
113
0
0
1
2
9
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ACETIC ACID, HYDROXYPHOSPHONO-
023783-26-8
73,189
2-hydroxy-2-phosphonoacetic acid
C(C(=O)O)(O)P(=O)(O)O
InChI=1S/C2H5O6P/c3-1(4)2(5)9(6,7)8/h2,5H,(H,3,4)(H2,6,7,8)
UTCHNZLBVKHYKC-UHFFFAOYSA-N
C2H5O6P
156.03
155.982375
-2.6
115
156
0
4
6
2
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
0
DECANE, 1-ISOTHIOCYANATO-
024540-94-1
90,535
1-isothiocyanatodecane
CCCCCCCCCCN=C=S
InChI=1S/C11H21NS/c1-2-3-4-5-6-7-8-9-10-12-11-13/h2-10H2,1H3
HFWWGJSMDPUEFD-UHFFFAOYSA-N
C11H21NS
199.36
199.139471
6.1
44.5
139
0
0
2
9
13
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-9-OCTADECENYL-.OMEGA.-HYDROXY-
025190-05-0
5,367,702
2-[(E)-octadec-9-enoxy]ethanol
CCCCCCCC/C=C/CCCCCCCCOCCO
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9+
KWVPFECTOKLOBL-MDZDMXLPSA-N
C20H40O2
312.5
312.302831
7.3
29.5
214
0
1
2
18
22
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
C,C,C-TRIMETHYL-1,6-HEXANEDIAMINE
025620-58-0
3,033,875
5,6-dimethylheptane-1,6-diamine
CC(CCCCN)C(C)(C)N
InChI=1S/C9H22N2/c1-8(9(2,3)11)6-4-5-7-10/h8H,4-7,10-11H2,1-3H3
HUXPKQXHDPXCMM-UHFFFAOYSA-N
C9H22N2
158.28
158.178299
0.8
52
99
0
2
2
5
11
261 °F (USCG, 1999)
449.6 °F at 760 mmHg (USCG, 1999)
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
9,12-OCTADECADIEN-1-AMINE, (Z,Z)-
025876-34-0
6,438,044
(9Z,12Z)-octadeca-9,12-dien-1-amine
CCCCC/C=C\C/C=C\CCCCCCCCN
InChI=1S/C18H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10H,2-5,8,11-19H2,1H3/b7-6-,10-9-
GOLAKLHPPDDLST-HZJYTTRNSA-N
C18H35N
265.5
265.27695
6.5
26
206
0
1
1
14
19
null
null
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
1
0
1
1
SULFAMOYL CHLORIDE, (1-METHYLETHYL)-
026118-67-2
117,737
N-propan-2-ylsulfamoyl chloride
CC(C)NS(=O)(=O)Cl
InChI=1S/C3H8ClNO2S/c1-3(2)5-8(4,6)7/h3,5H,1-2H3
AGRDPCWQGGNEQL-UHFFFAOYSA-N
C3H8ClNO2S
157.62
156.996427
0.9
54.6
145
0
1
3
2
8
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ETHANAMINE, N-ETHYL-, SULFATE
026292-53-5
168,506
N-ethylethanamine;sulfuric acid
CCNCC.OS(=O)(=O)O
InChI=1S/C4H11N.H2O4S/c1-3-5-4-2;1-5(2,3)4/h5H,3-4H2,1-2H3;(H2,1,2,3,4)
NLXFONFHPKEHOZ-UHFFFAOYSA-N
C4H13NO4S
171.22
171.056529
null
95
92
0
3
5
2
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PHOSPHORODITHIOIC ACID, O,O-DIMETHYL ESTER, SODIUM SALT
026377-29-7
23,683,120
sodium dimethoxy-sulfanylidene-sulfido-lambda5-phosphane
COP(=S)(OC)[S-].[Na+]
InChI=1S/C2H7O2PS2.Na/c1-3-5(6,7)4-2;/h1-2H3,(H,6,7);/q;+1/p-1
NDBRRRXCHZEEMS-UHFFFAOYSA-M
C2H6NaO2PS2
180.17
179.944453
null
51.6
90
0
0
4
2
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
BUTANEDIOIC ACID, SULFO-, C-OCTADECYL ESTER, DISODIUM SALT
026446-37-7
168,542
disodium;4-octadecoxy-4-oxo-2-sulfonatobutanoate
CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI=1S/C22H42O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-21(23)19-20(22(24)25)30(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2
GIBLJHXLTNHSEO-UHFFFAOYSA-L
C22H40Na2O7S
494.6
494.229013
null
132
521
0
0
7
20
32
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
BUTANEDIOIC ACID, SULFO-, C-DODECYL ESTER, DISODIUM SALT
026838-05-1
23,686,662
sodium 4-dodecoxy-1-hydroxy-1,4-dioxobutane-2-sulfonate
CCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)[O-].[Na+]
InChI=1S/C16H30O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-23-15(17)13-14(16(18)19)24(20,21)22;/h14H,2-13H2,1H3,(H,18,19)(H,20,21,22);/q;+1/p-1
YOONYCXIUVPRHM-UHFFFAOYSA-M
C16H29NaO7S
388.5
388.153169
null
129
460
0
1
7
16
25
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
8-OXA-3,5-DITHIA-4-STANNATETRADECANOIC ACID, 4-BUTYL-10-ETHYL-4-[[2-[(2-ETHYLH
026864-37-9
117,334
2-ethylhexyl 2-[butyl-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate
CCCCC(CC)COC(=O)CS[Sn](CCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC
InChI=1S/3C10H20O2S.C4H9.Sn/c3*1-3-5-6-9(4-2)7-12-10(11)8-13;1-3-4-2;/h3*9,13H,3-8H2,1-2H3;1,3-4H2,2H3;/q;;;;+3/p-3
HHDNFMPQAVDNGA-UHFFFAOYSA-K
C34H66O6S3Sn
785.8
786.304356
null
155
653
0
0
9
33
44
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
ISONONANOIC ACID
026896-18-4
33,635
7-methyloctanoic acid
CC(C)CCCCCC(=O)O
InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
XZOYHFBNQHPJRQ-UHFFFAOYSA-N
C9H18O2
158.24
158.13068
3.3
37.3
108
0
1
2
6
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORIC ACID, DIISOTRIDECYL ESTER
027073-01-4
117,917
bis(11-methyldodecyl) hydrogen phosphate
CC(C)CCCCCCCCCCOP(=O)(O)OCCCCCCCCCCC(C)C
InChI=1S/C26H55O4P/c1-25(2)21-17-13-9-5-7-11-15-19-23-29-31(27,28)30-24-20-16-12-8-6-10-14-18-22-26(3)4/h25-26H,5-24H2,1-4H3,(H,27,28)
GMPXNGPHBIHLON-UHFFFAOYSA-N
C26H55O4P
462.7
462.383797
10.7
55.8
378
0
1
4
24
31
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
NEODECANOIC ACID, LEAD SALT
027253-28-7
73,555,672
lead(2+);bis(3,3,5,5-tetramethylhexanoate)
CC(C)(C)CC(C)(C)CC(=O)[O-].CC(C)(C)CC(C)(C)CC(=O)[O-].[Pb+2]
InChI=1S/2C10H20O2.Pb/c2*1-9(2,3)7-10(4,5)6-8(11)12;/h2*6-7H2,1-5H3,(H,11,12);/q;;+2/p-2
WTPILVACLGEKGB-UHFFFAOYSA-L
C20H38O4Pb
550
550.25366
null
80.3
158
0
0
4
6
25
null
null
0
0
1
1
0
1
0
0
0
0
1
0
0
1
0
0
0
0
1
0
3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUORO-1-OCTANESULFONIC ACID
027619-97-2
119,688
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid
C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)
VIONGDJUYAYOPU-UHFFFAOYSA-N
C8H5F13O3S
428.17
427.975181
3.9
62.8
585
0
1
16
7
25
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
0
ISONONANAMINE, N-ISONONYL-
028454-70-8
168,808
7-methyl-N-(7-methyloctyl)octan-1-amine
CC(C)CCCCCCNCCCCCCC(C)C
InChI=1S/C18H39N/c1-17(2)13-9-5-7-11-15-19-16-12-8-6-10-14-18(3)4/h17-19H,5-16H2,1-4H3
KHFRJOPGKUBZLL-UHFFFAOYSA-N
C18H39N
269.5
269.30825
7.1
12
145
0
1
1
14
19
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHONIC ACID, (1-HYDROXYETHYLIDENE)BIS-, SODIUM SALT
029329-71-3
23,687,324
sodium hydroxy-(1-hydroxy-1-phosphonoethyl)phosphinate
CC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
InChI=1S/C2H8O7P2.Na/c1-2(3,10(4,5)6)11(7,8)9;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);/q;+1/p-1
MKJHAUJMSPBJTL-UHFFFAOYSA-M
C2H7NaO7P2
228.01
227.956471
null
138
246
0
4
7
2
12
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
ETHANOL, 2-(HYDROXYMETHYLAMINO)-
034375-28-5
14,943,731
2-[hydroxy(methyl)amino]ethanol
CN(CCO)O
InChI=1S/C3H9NO2/c1-4(6)2-3-5/h5-6H,2-3H2,1H3
KNYGFYTZAQKWSZ-UHFFFAOYSA-N
C3H9NO2
91.11
91.063329
-0.9
43.7
32
0
2
3
2
6
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-PENTADECYL-.OMEGA.-HYDROXY-
034398-05-5
51,143
2-pentadecoxyethanol
CCCCCCCCCCCCCCCOCCO
InChI=1S/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18/h18H,2-17H2,1H3
VZXORAZVOZRPBU-UHFFFAOYSA-N
C17H36O2
272.5
272.27153
6.7
29.5
148
0
1
2
16
19
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
NICKEL COMPLEX (NICKEL NITRILOTRIACETIC ACID)
034831-03-3
36,939
2-[carboxylatomethyl(carboxymethyl)amino]acetate;nickel(2+)
C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Ni+2]
InChI=1S/C6H9NO6.Ni/c8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);/q;+2/p-2
ADHAUWMNDHMUMH-UHFFFAOYSA-L
C6H7NNiO6
247.82
246.962679
null
121
198
0
1
7
4
14
null
null
1
0
0
1
0
1
1
0
0
0
0
0
0
0
1
0
0
1
0
0
1-BROMO-1-(BROMOMETHYL)-1,3-PROPANEDICARBONITRILE
035691-65-7
61,948
2-bromo-2-(bromomethyl)pentanedinitrile
C(CC(CBr)(C#N)Br)C#N
InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2
DHVLDKHFGIVEIP-UHFFFAOYSA-N
C6H6Br2N2
265.93
265.88772
1.4
47.6
196
0
0
2
3
10
null
212 °C
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
Silane, 2-chloroethyltris(2-methoxyethoxy)-
037894-46-5
93,200
2-chloroethyl-tris(2-methoxyethoxy)silane
COCCO[Si](CCCl)(OCCOC)OCCOC
InChI=1S/C11H25ClO6Si/c1-13-5-8-16-19(11-4-12,17-9-6-14-2)18-10-7-15-3/h4-11H2,1-3H3
SLZWEMYSYKOWCG-UHFFFAOYSA-N
C11H25ClO6Si
316.85
316.110893
null
55.4
171
0
0
6
14
19
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
1-PENTANAMINE, N-BUTYL-
039536-61-3
123,483
N-butylpentan-1-amine
CCCCCNCCCC
InChI=1S/C9H21N/c1-3-5-7-9-10-8-6-4-2/h10H,3-9H2,1-2H3
AMJIVVJFADZSNZ-UHFFFAOYSA-N
C9H21N
143.27
143.1674
3.4
12
52
0
1
1
7
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
BUTANEDIOIC ACID, MONO[2-[(1-OXO-2-PROPENYL)OXY]ETHYL] ESTER
050940-49-3
175,956
4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
C=CC(=O)OCCOC(=O)CCC(=O)O
InChI=1S/C9H12O6/c1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2H,1,3-6H2,(H,10,11)
UZDMJPAQQFSMMV-UHFFFAOYSA-N
C9H12O6
216.19
216.063388
0
89.9
257
0
1
6
9
15
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
1
1
2-PROPENOIC ACID, 1,4-BUTANEDIYLBIS[OXY(2-HYDROXY-3,1-PROPANEDIYL)]ESTER
052408-42-1
103,631
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] prop-2-enoate
C=CC(=O)OCC(COCCCCOCC(COC(=O)C=C)O)O
InChI=1S/C16H26O8/c1-3-15(19)23-11-13(17)9-21-7-5-6-8-22-10-14(18)12-24-16(20)4-2/h3-4,13-14,17-18H,1-2,5-12H2
QIPOUSKNIMYTRA-UHFFFAOYSA-N
C16H26O8
346.37
346.162768
0.4
112
346
0
2
8
17
24
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
2-PROPENOIC ACID, 2-METHYL-, 2-HYDROXYETHYL ESTER, PHOSPHATE
052628-03-2
104,265
2-hydroxyethyl 2-methylprop-2-enoate;phosphoric acid
CC(=C)C(=O)OCCO.OP(=O)(O)O
InChI=1S/C6H10O3.H3O4P/c1-5(2)6(8)9-4-3-7;1-5(2,3)4/h7H,1,3-4H2,2H3;(H3,1,2,3,4)
POLZHVHESHDZRD-UHFFFAOYSA-N
C6H13O7P
228.14
228.03989
null
124
167
0
4
7
4
14
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
1,3-PROPANEDIAMINE, N-[3-(DODECYLOXY)PROPYL]-
052898-18-7
104,351
N'-(3-dodecoxypropyl)propane-1,3-diamine
CCCCCCCCCCCCOCCCNCCCN
InChI=1S/C18H40N2O/c1-2-3-4-5-6-7-8-9-10-11-17-21-18-13-16-20-15-12-14-19/h20H,2-19H2,1H3
RQPAMHIHBHFBJN-UHFFFAOYSA-N
C18H40N2O
300.5
300.314064
5
47.3
177
0
2
3
18
21
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
1
METHANESULFONIC ACID, COPPER(2+) SALT
054253-62-2
3,085,058
copper;methanesulfonic acid
CS(=O)(=O)O.[Cu]
InChI=1S/CH4O3S.Cu/c1-5(2,3)4;/h1H3,(H,2,3,4);
SDFNZYMSEOUVIF-UHFFFAOYSA-N
CH4CuO3S
159.65
158.917712
null
62.8
92
0
1
3
0
6
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1-PROPANAMINE, 3-(2-METHOXYETHOXY)-
054303-31-0
108,574
3-(2-methoxyethoxy)propan-1-amine
COCCOCCCN
InChI=1S/C6H15NO2/c1-8-5-6-9-4-2-3-7/h2-7H2,1H3
PWGVOCGNHYMDLS-UHFFFAOYSA-N
C6H15NO2
133.19
133.110279
-0.7
44.5
50
0
1
3
6
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
PROPANAMIDE, 2-CHLORO-N,N-DIETHYL-
054333-75-4
41,046
2-chloro-N,N-diethylpropanamide
CCN(CC)C(=O)C(C)Cl
InChI=1S/C7H14ClNO/c1-4-9(5-2)7(10)6(3)8/h6H,4-5H2,1-3H3
WORKHWHULFDZDE-UHFFFAOYSA-N
C7H14ClNO
163.64
163.076392
1.5
20.3
112
0
0
1
3
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHANOL, 2-[BIS(2-AMINOETHYL)AMINO]-
058145-14-5
16,070
2-[bis(2-aminoethyl)amino]ethanol
C(CN(CCN)CCO)N
InChI=1S/C6H17N3O/c7-1-3-9(4-2-8)5-6-10/h10H,1-8H2
WUXYGKZSOBYDPP-UHFFFAOYSA-N
C6H17N3O
147.22
147.137162
-2.3
75.5
64
0
3
4
6
10
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
1-BUTANOL, 3-METHYL-, HYDROGEN PHOSPHORODITHIOATE, SODIUM SALT
058237-07-3
23,668,610
sodium bis(3-methylbutoxy)-sulfanylidene-sulfido-lambda5-phosphane
CC(C)CCOP(=S)(OCCC(C)C)[S-].[Na+]
InChI=1S/C10H23O2PS2.Na/c1-9(2)5-7-11-13(14,15)12-8-6-10(3)4;/h9-10H,5-8H2,1-4H3,(H,14,15);/q;+1/p-1
XXCCIECCJZSNGT-UHFFFAOYSA-M
C10H22NaO2PS2
292.4
292.069654
null
51.6
195
0
0
4
8
16
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
10-OXA-4,6-DITHIA-5-STANNAHEXADECANOIC ACID, 12-ETHYL-5,5-DIOCTYL-9-OXO-, 2-ET
059185-95-4
9,576,175
2-ethylhexyl 3-[[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-dioctylstannyl]sulfanylpropanoate
CCCCCCCC[Sn](CCCCCCCC)(SCCC(=O)OCC(CC)CCCC)SCCC(=O)OCC(CC)CCCC
InChI=1S/2C11H22O2S.2C8H17.Sn/c2*1-3-5-6-10(4-2)9-13-11(12)7-8-14;2*1-3-5-7-8-6-4-2;/h2*10,14H,3-9H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
AABSCORIAJETCY-UHFFFAOYSA-L
C38H76O4S2Sn
779.9
780.420706
null
103
622
0
0
6
36
45
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
1-PROPANAMINIUM, 2-HYDROXY-N,N,N-TRIMETHYL-, FORMATE (SALT)
062314-25-4
112,482
2-hydroxypropyl(trimethyl)azanium formate
CC(C[N+](C)(C)C)O.C(=O)[O-]
InChI=1S/C6H16NO.CH2O2/c1-6(8)5-7(2,3)4;2-1-3/h6,8H,5H2,1-4H3;1H,(H,2,3)/q+1;/p-1
OTOLFQXGRCJFQN-UHFFFAOYSA-M
C7H17NO3
163.21
163.120843
null
60.4
72
0
1
3
2
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-OCTADECYL-.OMEGA.-HYDROXY-, PHOSPHATE
062362-49-6
13,783,981
2-octadecoxyethyl dihydrogen phosphate
CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)O
InChI=1S/C20H43O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23/h2-20H2,1H3,(H2,21,22,23)
JOIFGFCERYSPEC-UHFFFAOYSA-N
C20H43O5P
394.5
394.284812
7.1
76
319
0
2
5
21
26
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
1
0
0
1
1
0
1
PHOSPHONIC ACID, DI-9-OCTADECENYL ESTER
064051-29-2
6,335,850
bis(octadec-9-enoxy)-oxophosphanium
CCCCCCCCC=CCCCCCCCCO[P+](=O)OCCCCCCCCC=CCCCCCCCC
InChI=1S/C36H70O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/q+1
HBUROESZWYWHFQ-UHFFFAOYSA-N
C36H70O3P+
581.9
581.506258
15.8
35.5
500
1
0
3
34
40
null
null
0
1
0
1
0
0
0
1
0
0
1
0
0
1
0
0
1
0
0
0
1-TETRADECANAMINIUM, N,N,N-TRIMETHYL-, METHYL SULFATE
065059-43-0
103,085
methyl sulfate;trimethyl(tetradecyl)azanium
CCCCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChI=1S/C17H38N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;1-5-6(2,3)4/h5-17H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
VXBSKVAMQMBCCA-UHFFFAOYSA-M
C18H41NO4S
367.6
367.27563
null
74.8
248
0
0
4
13
24
null
null
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1-HEXADECANAMINIUM, N,N,N-TRIMETHYL-, METHYL SULFATE
065060-02-8
103,114
hexadecyl(trimethyl)azanium;methyl sulfate
CCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChI=1S/C19H42N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5-6(2,3)4/h5-19H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
OEWKLERKHURFTB-UHFFFAOYSA-M
C20H45NO4S
395.6
395.30693
null
74.8
271
0
0
4
15
26
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
2-PROPANOL, 1-[BIS[3-(DIMETHYLAMINO)PROPYL]AMINO]-
067151-63-7
106,705
1-[bis[3-(dimethylamino)propyl]amino]propan-2-ol
CC(CN(CCCN(C)C)CCCN(C)C)O
InChI=1S/C13H31N3O/c1-13(17)12-16(10-6-8-14(2)3)11-7-9-15(4)5/h13,17H,6-12H2,1-5H3
NWDRKFORNVPWLY-UHFFFAOYSA-N
C13H31N3O
245.4
245.246713
0.8
30
160
0
1
4
10
17
null
null
0
1
1
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-OXOISOOCTADECYL)AMINO]-, ETHYL SUL
067633-63-0
105,494
ethyl-dimethyl-[3-(16-methylheptadecanoylamino)propyl]azanium;ethyl sulfate
CC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCC(C)C.CCOS(=O)(=O)[O-]
InChI=1S/C25H52N2O.C2H6O4S/c1-6-27(4,5)23-19-22-26-25(28)21-18-16-14-12-10-8-7-9-11-13-15-17-20-24(2)3;1-2-6-7(3,4)5/h24H,6-23H2,1-5H3;2H2,1H3,(H,3,4,5)
IMWSVOVXSVRHAO-UHFFFAOYSA-N
C27H58N2O5S
522.8
522.406644
null
104
456
0
1
5
21
35
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ACETIC ACID, (2-METHYLBUTOXY)-, 2-PROPENYL ESTER
067634-01-9
106,730
prop-2-enyl 2-(2-methylbutoxy)acetate
CCC(C)COCC(=O)OCC=C
InChI=1S/C10H18O3/c1-4-6-13-10(11)8-12-7-9(3)5-2/h4,9H,1,5-8H2,2-3H3
GWFJURKHPPFFMD-UHFFFAOYSA-N
C10H18O3
186.25
186.125594
2.3
35.5
154
0
0
3
8
13
null
null
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
N-[3-(DIMETHYLAMINO)PROPYL]TETRADECANAMIDE-N-OXIDE
067806-10-4
64,680
N,N-dimethyl-3-(tetradecanoylamino)propan-1-amine oxide
CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]
InChI=1S/C19H40N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22)20-17-15-18-21(2,3)23/h4-18H2,1-3H3,(H,20,22)
DKPKKUQZFWYBRB-UHFFFAOYSA-N
C19H40N2O2
328.5
328.308979
5.6
47.2
281
0
1
2
16
23
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
1
0
1,3-PROPANEDIAMINE, N-[3-(TETRADECYLOXY)PROPYL]-
068189-44-6
109,722
N'-(3-tetradecoxypropyl)propane-1,3-diamine
CCCCCCCCCCCCCCOCCCNCCCN
InChI=1S/C20H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-23-20-15-18-22-17-14-16-21/h22H,2-21H2,1H3
MUCWVNRLUFHAFJ-UHFFFAOYSA-N
C20H44N2O
328.6
328.345364
6.1
47.3
200
0
2
3
20
23
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
1
ZINC, BIS(D-GLYCERO-D-IDO-HEPTONATO)-
068475-48-9
109,394
zinc bis(2,3,4,5,6,7-hexahydroxyheptanoate)
C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Zn+2]
InChI=1S/2C7H14O8.Zn/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2
OSNZINYBJQTKQS-UHFFFAOYSA-L
C14H26O16Zn
515.7
514.051227
null
323
202
0
12
16
10
31
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-HEPTADECAFLUORO-1-OCTANESULFONIC ACID, COMPD. WITH 2,2'-IMINOBIS(ETHANOL) (1:1)
070225-14-8
112,394
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;2-(2-hydroxyethylamino)ethanol
C(CO)NCCO.C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C8HF17O3S.C4H11NO2/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;6-3-1-5-2-4-7/h(H,26,27,28);5-7H,1-4H2
OHPZNXYJAZBDSJ-UHFFFAOYSA-N
C12H12F17NO5S
605.27
605.016472
null
115
756
0
4
23
11
36
null
null
0
0
1
1
0
1
1
0
0
0
0
0
0
1
0
0
0
0
1
0
BUTANENITRILE, 3-OXO-, ION(1-), SODIUM
070807-22-6
55,250,325
sodium 3-oxobutanenitrile
CC(=O)[CH-]C#N.[Na+]
InChI=1S/C4H4NO.Na/c1-4(6)2-3-5;/h2H,1H3;/q-1;+1
YYIONPHFSWONBR-UHFFFAOYSA-N
C4H4NNaO
105.07
105.019058
null
40.9
102
0
0
3
1
7
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
PROPANEDIAMIDE, 2,2-DIBROMO-
073003-80-2
175,375
2,2-dibromopropanediamide
C(=O)(C(C(=O)N)(Br)Br)N
InChI=1S/C3H4Br2N2O2/c4-3(5,1(6)8)2(7)9/h(H2,6,8)(H2,7,9)
SWHQVMGRXIYDSF-UHFFFAOYSA-N
C3H4Br2N2O2
259.88
259.8619
-0.2
86.2
140
0
2
2
2
9
null
null
0
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
2-[[2-[2-(DIMETHYLAMINO)ETHOXY]ETHYL]METHYLAMINO]ETHANOL
083016-70-0
3,086,157
2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]ethanol
CN(C)CCOCCN(C)CCO
InChI=1S/C9H22N2O2/c1-10(2)5-8-13-9-6-11(3)4-7-12/h12H,4-9H2,1-3H3
NCUPDIHWMQEDPR-UHFFFAOYSA-N
C9H22N2O2
190.28
190.168128
-0.5
35.9
110
0
1
4
8
13
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0