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
TIN PHOSPHIDE (SNP)
025324-56-5
44,144,463
phosphanylidynetin
P#[Sn]
InChI=1S/P.Sn
BSPSZRDIBCCYNN-UHFFFAOYSA-N
PSn
149.68
150.875965
null
0
10
0
0
0
0
2
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-HEXANAMINE, 2-ETHYL-, HYDROCHLORIDE
026392-49-4
117,308
2-ethylhexan-1-amine;hydrochloride
CCCCC(CC)CN.Cl
InChI=1S/C8H19N.ClH/c1-3-5-6-8(4-2)7-9;/h8H,3-7,9H2,1-2H3;1H
JNWRGTDFPPYRAD-UHFFFAOYSA-N
C8H20ClN
165.7
165.128427
null
26
52
0
2
1
5
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
NEODECANOIC ACID, ZINC SALT
027253-29-8
117,959
zinc bis(3,3,5,5-tetramethylhexanoate)
CC(C)(C)CC(C)(C)CC(=O)[O-].CC(C)(C)CC(C)(C)CC(=O)[O-].[Zn+2]
InChI=1S/2C10H20O2.Zn/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
JUODUXKPGONLIM-UHFFFAOYSA-L
C20H38O4Zn
407.9
406.206151
null
80.3
158
0
0
4
6
25
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
9-OCTADECENOIC ACID (Z)-, COMPD. WITH (Z)-9-OCTADECEN-1-AMINE (1:1)
028065-97-6
6,438,187
(Z)-octadec-9-en-1-amine;(Z)-octadec-9-enoic acid
CCCCCCCC/C=C\CCCCCCCCN.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChI=1S/C18H37N.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-19H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b2*10-9-
QAIHWMZHLIBAFX-QZOPMXJLSA-N
C36H71NO2
550
549.548481
null
63.3
408
0
2
3
30
39
null
null
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
NONADECANENITRILE
028623-46-3
98,566
nonadecanenitrile
CCCCCCCCCCCCCCCCCCC#N
InChI=1S/C19H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h2-18H2,1H3
MVDGSHXQMOKTDJ-UHFFFAOYSA-N
C19H37N
279.5
279.2926
8.5
23.8
213
0
0
1
16
20
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2-NONENENITRILE
029127-83-1
6,438,193
(Z)-non-2-enenitrile
CCCCCC/C=C\C#N
InChI=1S/C9H15N/c1-2-3-4-5-6-7-8-9-10/h7-8H,2-6H2,1H3/b8-7-
WOVJAWMZNOWDII-FPLPWBNLSA-N
C9H15N
137.22
137.12045
3.4
23.8
127
0
0
1
5
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-(1-METHYL-2-PROPOXYETHOXY)-2-PROPANOL
029911-27-1
121,752
1-(1-propoxypropan-2-yloxy)propan-2-ol
CCCOCC(C)OCC(C)O
InChI=1S/C9H20O3/c1-4-5-11-7-9(3)12-6-8(2)10/h8-10H,4-7H2,1-3H3
WEZPLQKRXDBPEP-UHFFFAOYSA-N
C9H20O3
176.25
176.141245
1
38.7
95
0
1
3
7
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-PENTACOSAFLUORO-14-IODOTETRADECANE
030046-31-2
121,613
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-14-iodotetradecane
C(CI)C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C14H4F25I/c15-3(16,1-2-40)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1-2H2
DBXLDZXWSFMBRB-UHFFFAOYSA-N
C14H4F25I
774.04
773.89585
10.2
0
909
0
0
25
12
40
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
IMIDODISULFURIC ACID, HYDROXY-, DISODIUM SALT
031186-36-4
169,269
disodium;N-hydroxy-N-sulfonatosulfamate
N(O)(S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI=1S/H3NO7S2.2Na/c2-1(9(3,4)5)10(6,7)8;;/h2H,(H,3,4,5)(H,6,7,8);;/q;2*+1/p-2
NVFWJWFXBLSNIW-UHFFFAOYSA-L
HNNa2O7S2
237.13
236.898982
null
155
223
0
1
8
0
12
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
GLYCINE, N-[IMINO(PHOSPHONOAMINO)METHYL]-N-METHYL-, SODIUM SALT
033166-68-6
23,705,736
sodium 2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate
CN(CC(=O)[O-])/C(=N/P(=O)(O)O)/N.[Na+]
InChI=1S/C4H10N3O5P.Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);/q;+1/p-1
ZKXLDDHHUCNNBQ-UHFFFAOYSA-M
C4H9N3NaO5P
233.1
233.017752
null
139
276
0
3
6
4
14
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Valeric acid, 2-propyl-, calcium salt (2:1)
033433-82-8
86,480
calcium bis(2-propylpentanoate)
CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-].[Ca+2]
InChI=1S/2C8H16O2.Ca/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
PIZHURYFCSGTJX-UHFFFAOYSA-L
C16H30CaO4
326.48
326.177
null
80.3
87
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
METHYL-AMMONIUM SULFATE (METHYLAMINE, SULFATE (2:1)
033689-83-7
198,133
methanamine;sulfuric acid
CN.CN.OS(=O)(=O)O
InChI=1S/2CH5N.H2O4S/c2*1-2;1-5(2,3)4/h2*2H2,1H3;(H2,1,2,3,4)
NQNOMXXYKHWVKR-UHFFFAOYSA-N
C2H12N2O4S
160.2
160.051778
null
135
83
0
4
6
0
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2-Propanol, 1-amino-3-chloro-, hydrochloride, (+-)-
034839-12-8
147,580
1-amino-3-chloropropan-2-ol;hydrochloride
C(C(CCl)O)N.Cl
InChI=1S/C3H8ClNO.ClH/c4-1-3(6)2-5;/h3,6H,1-2,5H2;1H
ZCPJBHYNOFIAPJ-UHFFFAOYSA-N
C3H9Cl2NO
146.01
145.006119
null
46.3
34
0
3
2
2
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
THIOSULFURIC ACID (H2S2O3), BARIUM SALT (1:1)
035112-53-9
169,663
barium(2+);dioxido-oxo-sulfanylidene-lambda6-sulfane
[O-]S(=O)(=S)[O-].[Ba+2]
InChI=1S/Ba.H2O3S2/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
ONPIOWQPHWNPOQ-UHFFFAOYSA-L
BaO3S2
249.5
249.834133
null
104
82
0
0
4
0
6
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BARIUM TUNGSTEN YTTRIUM OXIDE (BA3WY2O9)
037265-86-4
16,212,684
tris(barium(2+));tungsten;bis(yttrium);hexahydroxide;trihydrate
O.O.O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Y].[Y].[Ba+2].[Ba+2].[Ba+2].[W]
InChI=1S/3Ba.9H2O.W.2Y/h;;;9*1H2;;;/q3*+2;;;;;;;;;;;;/p-6
DPVMVIDZXFVJTO-UHFFFAOYSA-H
Ba3H12O9WY2
929.7
931.52648
null
9
12
0
9
9
0
15
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BUTANEDIOIC ACID, SULFO-, C-ISODECYL ESTER, DISODIUM SALT
037294-49-8
162,257
disodium;8-methylnonan-1-ol;2-sulfobutanedioic acid
CC(C)CCCCCCCO.C(C(C(=O)O)S(=O)(=O)O)C(=O)O.[Na+].[Na+]
InChI=1S/C10H22O.C4H6O7S.2Na/c1-10(2)8-6-4-3-5-7-9-11;5-3(6)1-2(4(7)8)12(9,10)11;;/h10-11H,3-9H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;;2*+1
YBNSWAFWAWIDJZ-UHFFFAOYSA-N
C14H28Na2O8S+2
402.41
402.130028
null
158
352
2
4
8
11
25
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
ACETAMIDE, 2,2-DICHLORO-N,N-DI-2-PROPENYL-
037764-25-3
37,829
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
C=CCN(CC=C)C(=O)C(Cl)Cl
InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2
YRMLFORXOOIJDR-UHFFFAOYSA-N
C8H11Cl2NO
208.08
207.021769
2.4
20.3
170
0
0
1
5
12
null
BP: 130 °C at 10 mm Hg
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
DODECANOIC ACID, 2-SULFO-, DISODIUM SALT
038841-48-4
23,139,701
disodium;2-sulfonatododecanoate
CCCCCCCCCCC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI=1S/C12H24O5S.2Na/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17;;/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17);;/q;2*+1/p-2
KKGXXVNMUUFEDZ-UHFFFAOYSA-L
C12H22Na2O5S
324.35
324.098334
null
106
299
0
0
5
9
20
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
NONANEDIOIC ACID, DILITHIUM SALT
038900-29-7
162,336
dilithium;nonanedioate
[Li+].[Li+].C(CCCC(=O)[O-])CCCC(=O)[O-]
InChI=1S/C9H16O4.2Li/c10-8(11)6-4-2-1-3-5-7-9(12)13;;/h1-7H2,(H,10,11)(H,12,13);;/q;2*+1/p-2
KCEQQLDYFGMIGU-UHFFFAOYSA-L
C9H14Li2O4
200.1
200.121216
null
80.3
136
0
0
4
6
15
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ACETIC ACID, HYDROXY-, MONOLITHIUM SALT
039663-84-8
23,688,973
lithium 2-hydroxyacetate
[Li+].C(C(=O)[O-])O
InChI=1S/C2H4O3.Li/c3-1-2(4)5;/h3H,1H2,(H,4,5);/q;+1/p-1
DSOSKIYNVXMGOA-UHFFFAOYSA-M
C2H3LiO3
82
82.024222
null
60.4
44
0
1
3
1
6
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PHOSPHONO-1,2,4-BUTANETRICARBOXYLIC ACID SODIUM SALT
040372-66-5
29,920,088
(2S)-2-phosphonobutane-1,2,4-tricarboxylic acid
C(C[C@](CC(=O)O)(C(=O)O)P(=O)(O)O)C(=O)O
InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)/t7-/m0/s1
SZHQPBJEOCHCKM-ZETCQYMHSA-N
C7H11O9P
270.13
270.014069
-2.8
169
383
0
5
9
7
17
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1-OCTANAMINIUM, N,N-DIOCTYL-N-PROPYL-, CHLORIDE
040739-43-3
2,735,155
trioctyl(propyl)azanium chloride
CCCCCCCC[N+](CCC)(CCCCCCCC)CCCCCCCC.[Cl-]
InChI=1S/C27H58N.ClH/c1-5-9-12-15-18-21-25-28(24-8-4,26-22-19-16-13-10-6-2)27-23-20-17-14-11-7-3;/h5-27H2,1-4H3;1H/q+1;/p-1
WFEXFNMTEBFLMM-UHFFFAOYSA-M
C27H58ClN
432.2
431.425779
null
0
245
0
0
1
23
29
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SULFONIUM, BIS[(DIMETHYLAMINO)THIOXOMETHYL](3-SULFOPROPYL)-, INNER SALT
041515-04-2
73,555,797
3-[bis(dimethylcarbamothioyl)sulfonio]propane-1-sulfonate
CN(C)C(=S)[S+](CCCS(=O)(=O)[O-])C(=S)N(C)C
InChI=1S/C9H18N2O3S4/c1-10(2)8(15)17(9(16)11(3)4)6-5-7-18(12,13)14/h5-7H2,1-4H3
VBYZDIRQAGBSRB-UHFFFAOYSA-N
C9H18N2O3S4
330.5
330.020027
0.8
137
367
0
0
5
5
18
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9-OCTADECENOIC ACID (9Z)-1,1'-(1,1,3,3-TETRAMETHYL-1,3-DISTANNOXANEDIYL)ESTER
043136-18-1
16,684,288
[[dimethyl-[(E)-octadec-9-enoyl]oxystannyl]oxy-dimethylstannyl] (Z)-octadec-9-enoate
CCCCCCCC/C=C/CCCCCCCC(=O)O[Sn](C)(C)O[Sn](C)(C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI=1S/2C18H34O2.4CH3.O.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);4*1H3;;;/q;;;;;;;2*+1/p-2/b10-9+;10-9-;;;;;;;
PSPGDGGOJDGOST-GIQUDXMJSA-L
C40H78O5Sn2
876.5
876.38873
null
61.8
729
0
0
5
36
47
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
PROPANOIC ACID, 3-MERCAPTO-, TRIDECYL ESTER
050727-77-0
116,961
tridecyl 3-sulfanylpropanoate
CCCCCCCCCCCCCOC(=O)CCS
InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19/h19H,2-15H2,1H3
MJNLAPRQQJZBQN-UHFFFAOYSA-N
C16H32O2S
288.5
288.212301
6.3
27.3
195
0
1
3
15
19
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
SULFAMIC ACID, COMPD. WITH GUANIDINE (1:1)
050979-18-5
170,947
guanidine;sulfamic acid
C(=N)(N)N.NS(=O)(=O)O
InChI=1S/CH5N3.H3NO3S/c2-1(3)4;1-5(2,3)4/h(H5,2,3,4);(H3,1,2,3,4)
LNEUSAPFBRDCPM-UHFFFAOYSA-N
CH8N4O3S
156.17
156.031711
null
165
119
0
5
5
0
9
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
STANNANE, BIS(DODECYLTHIO)DIMETHYL-
051287-84-4
9,576,105
bis(dodecylsulfanyl)-dimethylstannane
CCCCCCCCCCCCS[Sn](C)(C)SCCCCCCCCCCCC
InChI=1S/2C12H26S.2CH3.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;;;/h2*13H,2-12H2,1H3;2*1H3;/q;;;;+2/p-2
STFIYNYAZIBJNK-UHFFFAOYSA-L
C26H56S2Sn
551.6
552.284547
null
50.6
279
0
0
2
24
29
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
1-PROPANOL, 2-[(HYDROXYMETHYL)AMINO]-2-METHYL-
052299-20-4
62,014
2-(hydroxymethylamino)-2-methylpropan-1-ol
CC(C)(CO)NCO
InChI=1S/C5H13NO2/c1-5(2,3-7)6-4-8/h6-8H,3-4H2,1-2H3
RGDPCZKNNXHAIU-UHFFFAOYSA-N
C5H13NO2
119.16
119.094629
-0.9
52.5
63
0
3
3
3
8
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
DIPHOSPHORIC ACID, MANGANESE(4+) SALT (1:1)
053731-35-4
171,295
manganese;phosphonato phosphate
[O-]P(=O)([O-])OP(=O)([O-])[O-].[Mn]
InChI=1S/Mn.H4O7P2/c;1-8(2,3)7-9(4,5)6/h;(H2,1,2,3)(H2,4,5,6)/p-4
JDEHDSCOURWIMY-UHFFFAOYSA-J
MnO7P2-4
228.88
228.849969
null
136
124
-4
0
7
0
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ISONONANOIC ACID, CALCIUM SALT
053988-05-9
23,120,470
calcium bis(7-methyloctanoate)
CC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].[Ca+2]
InChI=1S/2C9H18O2.Ca/c2*1-8(2)6-4-3-5-7-9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2
KTYKLJLZEBJWRK-UHFFFAOYSA-L
C18H34CaO4
354.5
354.2083
null
80.3
103
0
0
4
10
23
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
TRIMETHYLOXONIUM (OC-6-11)-HEXACHLOROANTIMONATE(1-)
054075-76-2
150,258
hexachloroantimony(1-);trimethyloxidanium
C[O+](C)C.Cl[Sb-](Cl)(Cl)(Cl)(Cl)Cl
InChI=1S/C3H9O.6ClH.Sb/c1-4(2)3;;;;;;;/h1-3H3;6*1H;/q+1;;;;;;;+5/p-6
YAHNDGAYGJSBJE-UHFFFAOYSA-H
C3H9Cl6OSb
395.6
393.77932
null
1
70
0
0
1
0
11
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
ETHANIMIDAMIDE, 2-HYDROXY-, MONOHYDROCHLORIDE
054198-71-9
3,085,057
2-hydroxyethanimidamide chloride
C(C(=N)N)O.[Cl-]
InChI=1S/C2H6N2O.ClH/c3-2(4)1-5;/h5H,1H2,(H3,3,4);1H/p-1
DRWDZFNIPARKSG-UHFFFAOYSA-M
C2H6ClN2O-
109.53
109.016866
null
70.1
42
-1
3
3
1
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
MONOMETHYLTIN TRIS(ISOOCTYL MERCAPTOACETATE)
054849-38-6
22,833,337
6-methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate
CC(C)CCCCCOC(=O)CS[Sn](C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
InChI=1S/3C10H20O2S.CH3.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3
NIXLJQORAUOBAU-UHFFFAOYSA-K
C31H60O6S3Sn
743.7
744.257406
null
155
602
0
0
9
30
41
null
null
0
1
0
1
0
0
1
1
0
0
1
0
0
1
0
0
1
0
0
1
CARBAMOTHIOIC ACID, ETHYL-, O-(2-METHYLPROPYL) ESTER
055860-53-2
3,034,831
O-(2-methylpropyl) N-ethylcarbamothioate
CCNC(=S)OCC(C)C
InChI=1S/C7H15NOS/c1-4-8-7(10)9-5-6(2)3/h6H,4-5H2,1-3H3,(H,8,10)
HMZPXZFXOANPHS-UHFFFAOYSA-N
C7H15NOS
161.27
161.087435
2.2
53.4
104
0
1
2
4
10
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-, disodium salt
057248-88-1
73,351
disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate
C(CN)C(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]
InChI=1S/C3H11NO7P2.2Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;/q;2*+1/p-2
CEYUIFJWVHOCPP-UHFFFAOYSA-L
C3H9NNa2O7P2
279.03
278.964964
null
167
238
0
4
8
4
15
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PENTENAL, 5-(METHYLTHIO)-2-[(METHYLTHIO)METHYL]-
059902-01-1
20,381,861
(E)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal
CSCC/C=C(/CSC)\C=O
InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4+
VVZWQNGEMWJSTM-XBXARRHUSA-N
C8H14OS2
190.3
190.048607
1.6
67.7
132
0
0
3
6
11
null
104.00 to 105.00 °C. @ 10.00 mm Hg
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,1,1-TRIFLUOROMETHANESULFONIC ACID, COMPD. WITH N-ETHYLETHANAMINE (1:1)
060933-18-8
173,774
N-ethylethanamine;trifluoromethanesulfonic acid
CCNCC.C(F)(F)(F)S(=O)(=O)O
InChI=1S/C4H11N.CHF3O3S/c1-3-5-4-2;2-1(3,4)8(5,6)7/h5H,3-4H2,1-2H3;(H,5,6,7)
BGIBIBGZOYSFSC-UHFFFAOYSA-N
C5H12F3NO3S
223.22
223.048999
null
74.8
169
0
2
7
2
13
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PALLADIUM(2+), TETRAAMMINE-, (SP-4-1)-, DIACETATE
061495-96-3
6,454,208
azane;palladium(2+);diacetate
CC(=O)[O-].CC(=O)[O-].N.N.N.N.[Pd+2]
InChI=1S/2C2H4O2.4H3N.Pd/c2*1-2(3)4;;;;;/h2*1H3,(H,3,4);4*1H3;/q;;;;;;+2/p-2
WSHXNSFLJBJEGA-UHFFFAOYSA-L
C4H18N4O4Pd
292.63
292.03629
null
84.3
25
0
4
8
0
13
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
MAGNESIUM POTASSIUM FLUORIDE
062601-48-3
10,290,779
magnesium;potassium;trifluoride
[F-].[F-].[F-].[Mg+2].[K+]
InChI=1S/3FH.K.Mg/h3*1H;;/q;;;+1;+2/p-3
QGKQZUBNOZRZAH-UHFFFAOYSA-K
F3KMg
120.399
119.943958
null
0
0
0
0
3
0
5
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.ALPHA.-[2-[(2-CARBOXYETHYL)THIO]ETHYL]-.OMEGA.-FLUOROPOLY(DIFLUOROMETHYLENE) LITHIUM SALT
065530-69-0
23,674,187
lithium 3-(3,3,3-trifluoropropylsulfanyl)propanoate
[Li+].C(CSCCC(F)(F)F)C(=O)[O-]
InChI=1S/C6H9F3O2S.Li/c7-6(8,9)2-4-12-3-1-5(10)11;/h1-4H2,(H,10,11);/q;+1/p-1
WEQTXBLWLWRSCD-UHFFFAOYSA-M
C6H8F3LiO2S
208.2
208.035714
null
65.4
151
0
0
6
5
13
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2-PROPENOIC ACID, 2-METHYL-, 2-[METHYL[(TRIDECAFLUOROHEXYL)SULFONYL]AMINO]ETHY
067584-61-6
105,454
2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl 2-methylprop-2-enoate
CC(=C)C(=O)OCCN(C)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C13H12F13NO4S/c1-6(2)7(28)31-5-4-27(3)32(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h1,4-5H2,2-3H3
MVZJFKDUUZOQFM-UHFFFAOYSA-N
C13H12F13NO4S
525.28
525.027945
4.9
72.1
830
0
0
18
11
32
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PROPANAL, 2-METHYL-2-(METHYLDITHIO)-
067952-60-7
106,217
2-methyl-2-(methyldisulfanyl)propanal
CC(C)(C=O)SSC
InChI=1S/C5H10OS2/c1-5(2,4-6)8-7-3/h4H,1-3H3
VLBWEJJOETYCSE-UHFFFAOYSA-N
C5H10OS2
150.3
150.017307
1
67.7
80
0
0
3
3
8
null
46.00 °C. @ 1.00 mm Hg
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
HEXANOIC ACID, 3,5,5-TRIMETHYL-, IRON(2+) IRON(3+) SALT
068201-82-1
109,217
methane;3,5,5-trimethylhexanoic acid
C.C.CC(CC(=O)O)CC(C)(C)C
InChI=1S/C9H18O2.2CH4/c1-7(5-8(10)11)6-9(2,3)4;;/h7H,5-6H2,1-4H3,(H,10,11);2*1H4
USXHQLPNVRKLJI-UHFFFAOYSA-N
C11H26O2
190.32
190.19328
null
37.3
133
0
1
2
4
13
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ETHANOL, 2-[[2-(2-HYDROXYETHOXY)ETHYL]METHYLAMINO]-
068213-98-9
109,756
2-[2-(2-hydroxyethoxy)ethyl-methylamino]ethanol
CN(CCO)CCOCCO
InChI=1S/C7H17NO3/c1-8(2-4-9)3-6-11-7-5-10/h9-10H,2-7H2,1H3
DHFGYXVVIQTUSZ-UHFFFAOYSA-N
C7H17NO3
163.21
163.120843
-1.3
52.9
80
0
2
4
7
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
6-DODECYNE-5,8-DIOL, 2,5,8,11-TETRAMETHYL-
068227-33-8
109,234
2,5,8,11-tetramethyldodec-6-yne-5,8-diol
CC(C)CCC(C)(C#CC(C)(CCC(C)C)O)O
InChI=1S/C16H30O2/c1-13(2)7-9-15(5,17)11-12-16(6,18)10-8-14(3)4/h13-14,17-18H,7-10H2,1-6H3
RHRRUYIZUBAQTQ-UHFFFAOYSA-N
C16H30O2
254.41
254.22458
3.5
40.5
280
0
2
2
8
18
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
GLYCINE, N-[2-(CARBOXYMETHOXY)ETHYL]-N-[2-[(1-OXODODECYL)AMINO]ETHYL]-, DISODI
068298-20-4
109,973
disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(dodecanoylamino)ethyl]amino]acetate
CCCCCCCCCCCC(=O)NCCN(CCOCC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
InChI=1S/C20H38N2O6.2Na/c1-2-3-4-5-6-7-8-9-10-11-18(23)21-12-13-22(16-19(24)25)14-15-28-17-20(26)27;;/h2-17H2,1H3,(H,21,23)(H,24,25)(H,26,27);;/q;2*+1/p-2
QKQCPXJIOJLHAL-UHFFFAOYSA-L
C20H36N2Na2O6
446.5
446.236875
null
122
420
0
1
7
18
30
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
PALLADIUM(2+), TETRAAMMINE-, DIHYDROXIDE, (SP-4-1)-
068413-68-3
6,456,004
azane;palladium(2+);dihydroxide
N.N.N.N.[OH-].[OH-].[Pd+2]
InChI=1S/4H3N.2H2O.Pd/h4*1H3;2*1H2;/q;;;;;;+2/p-2
IVAVXVKRJTWNEE-UHFFFAOYSA-L
H14N4O2Pd
208.56
208.01516
null
6
0
0
6
6
0
7
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
1,2-ETHANEDIAMINE, N-(2-AMINOETHYL)-, TRIHYDROFLUORIDE
068444-11-1
172,143
N'-(2-aminoethyl)ethane-1,2-diamine;trihydrofluoride
C(CNCCN)N.F.F.F
InChI=1S/C4H13N3.3FH/c5-1-3-7-4-2-6;;;/h7H,1-6H2;3*1H
HNOFHOVMZQLQHP-UHFFFAOYSA-N
C4H16F3N3
163.19
163.129632
null
64.1
26
0
6
6
4
10
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
ETHANAMINIUM, 2-HYDROXY-N,N,N-TRIMETHYL-, SALT WITH 2-ETHYLHEXANOICACID (1:1)
068856-36-0
111,386
2-ethylhexanoate;2-hydroxyethyl(trimethyl)azanium
CCCCC(CC)C(=O)[O-].C[N+](C)(C)CCO
InChI=1S/C8H16O2.C5H14NO/c1-3-5-6-7(4-2)8(9)10;1-6(2,3)4-5-7/h7H,3-6H2,1-2H3,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1
XUZNXNABRSCKOA-UHFFFAOYSA-M
C13H29NO3
247.37
247.214744
null
60.4
140
0
1
3
6
17
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ACETIC ACID, HYDROXYPHOSPHONO-, TRISODIUM SALT
078620-07-2
174,151
trisodium;2-[oxido(oxidooxy)phosphoryl]acetate
C(C(=O)[O-])P(=O)([O-])O[O-].[Na+].[Na+].[Na+]
InChI=1S/C2H5O6P.3Na/c3-2(4)1-9(6,7)8-5;;;/h5H,1H2,(H,3,4)(H,6,7);;;/q;3*+1/p-3
PLVJYSAWBBKJQL-UHFFFAOYSA-K
C2H2Na3O6P
221.98
221.928208
null
113
137
0
0
6
1
12
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
Acetonitrile, bromochloro-
083463-62-1
55,004
2-bromo-2-chloroacetonitrile
C(#N)C(Cl)Br
InChI=1S/C2HBrClN/c3-2(4)1-5/h2H
BMWPPNAUMLRKML-UHFFFAOYSA-N
C2HBrClN
154.39
152.89809
1.5
23.8
63
0
0
1
0
5
null
138-140 °C
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ACETIC ACID, [(1-ETHYLPENTYL)OXY]-
092759-90-5
175,522
2-heptan-3-yloxyacetic acid
CCCCC(CC)OCC(=O)O
InChI=1S/C9H18O3/c1-3-5-6-8(4-2)12-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
HIMHBQQZMDPFSB-UHFFFAOYSA-N
C9H18O3
174.24
174.125594
2.4
46.5
123
0
1
3
7
12
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
HYDROXYLAMINE, O-(3-CHLORO-2-PROPENYL)-, HYDROCHLORIDE, (E)-
096992-71-1
6,440,696
O-[(E)-3-chloroprop-2-enyl]hydroxylamine;hydrochloride
C(/C=C/Cl)ON.Cl
InChI=1S/C3H6ClNO.ClH/c4-2-1-3-6-5;/h1-2H,3,5H2;1H/b2-1+;
GZDAGPDHXQKVHK-TYYBGVCCSA-N
C3H7Cl2NO
144
142.990469
null
35.3
46
0
2
2
2
7
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIETHANOLAMINE-SULFUR DIOXIDE COMPLEX
063149-47-3
6,454,530
2-(2-hydroxyethylamino)ethanol;sulfur dioxide
C(CO)NCCO.O=S=O
InChI=1S/C4H11NO2.O2S/c6-3-1-5-2-4-7;1-3-2/h5-7H,1-4H2;
JJNBUSRNUXDKBZ-UHFFFAOYSA-N
C4H11NO4S
169.2
169.040879
null
87.6
47
0
3
6
4
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TRIS(DIPENTYLCARBAMODITHIOATO-S,S')-ANTIMONY
015890-25-2
85,168
bis(dipentylcarbamothioylsulfanyl)stibanyl N,N-dipentylcarbamodithioate
CCCCCN(CCCCC)C(=S)S[Sb](SC(=S)N(CCCCC)CCCCC)SC(=S)N(CCCCC)CCCCC
InChI=1S/3C11H23NS2.Sb/c3*1-3-5-7-9-12(11(13)14)10-8-6-4-2;/h3*3-10H2,1-2H3,(H,13,14);/q;;;+3/p-3
ACNHBJQDDXQFAT-UHFFFAOYSA-K
C33H66N3S6Sb
819.1
817.26191
null
182
579
0
0
6
30
43
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1-AMINOPROPENAL ACETIC ACID
024599-25-5
100,321
2-(prop-2-enoylamino)acetic acid
C=CC(=O)NCC(=O)O
InChI=1S/C5H7NO3/c1-2-4(7)6-3-5(8)9/h2H,1,3H2,(H,6,7)(H,8,9)
LZCXCXDOGAEFQX-UHFFFAOYSA-N
C5H7NO3
129.11
129.042593
-0.3
66.4
141
0
2
3
3
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
1,2-DINITROGLYCERIN
000621-65-8
79,076
(1-hydroxy-3-nitrooxypropan-2-yl) nitrate
C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O
InChI=1S/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2
GFVHBTOOPNJKLV-UHFFFAOYSA-N
C3H6N2O7
182.09
182.017501
0.7
130
159
0
1
7
4
12
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
PALLADIUM ETHYLENEDIAMINE SULFATE
027910-90-3
75,124,207
bis(ethane-1,2-diamine);palladium(2+);sulfate
C(CN)N.C(CN)N.[O-]S(=O)(=O)[O-].[Pd+2]
InChI=1S/2C2H8N2.H2O4S.Pd/c2*3-1-2-4;1-5(2,3)4;/h2*1-4H2;(H2,1,2,3,4);/q;;;+2/p-2
VSMQONWUQMZYAX-UHFFFAOYSA-L
C4H16N4O4PdS
322.68
321.99271
null
193
68
0
4
8
2
14
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
COPPER SULFATE
067989-88-2
172,642,988
azanium;copper;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[NH4+].[Cu+2]
InChI=1S/C10H16N2O8.Cu.H3N/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);;1H3/q;+2;/p-3
CMHPCPKGHHIRER-UHFFFAOYSA-K
C10H16CuN3O8-
369.8
369.023337
null
168
321
-1
1
10
0
22
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ETHYLENEDIAMINE DIACETIC ACID, DISODIUM SALT
038011-25-5
61,974
disodium;2-[2-(carboxylatomethylamino)ethylamino]acetate
C(CNCC(=O)[O-])NCC(=O)[O-].[Na+].[Na+]
InChI=1S/C6H12N2O4.2Na/c9-5(10)3-7-1-2-8-4-6(11)12;;/h7-8H,1-4H2,(H,9,10)(H,11,12);;/q;2*+1/p-2
QMIFISRIAJBCGZ-UHFFFAOYSA-L
C6H10N2Na2O4
220.13
220.043595
null
104
131
0
2
6
5
14
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1,5,5,6,6,10-HEXACHLORODECANE
090943-97-8
121,232,978
1,5,5,6,6,10-hexachlorodecane
C(CCCl)CC(C(CCCCCl)(Cl)Cl)(Cl)Cl
InChI=1S/C10H16Cl6/c11-7-3-1-5-9(13,14)10(15,16)6-2-4-8-12/h1-8H2
WFXBVJBVCUQCGH-UHFFFAOYSA-N
C10H16Cl6
348.9
347.935367
5.9
0
160
0
0
0
9
16
null
null
1
0
0
1
0
1
1
0
0
0
0
0
0
1
0
0
0
0
0
0
MOLYBDENUM (V) ETHOXIDE
065756-25-4
21,200,430
ethanolate;molybdenum
CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].[Mo]
InChI=1S/5C2H5O.Mo/c5*1-2-3;/h5*2H2,1H3;/q5*-1;
YZEGBLRYVFVTTE-UHFFFAOYSA-N
C10H25MoO5-5
321.25
323.075603
null
115
2
-5
0
5
0
16
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GUANIDINE , MONOHYDROPDIDE
019227-70-4
19,820,467
guanidine;hydroiodide
C(=N)(N)N.I
InChI=1S/CH5N3.HI/c2-1(3)4;/h(H5,2,3,4);1H
UUDRLGYROXTISK-UHFFFAOYSA-N
CH6IN3
186.98
186.96064
null
75.9
26
0
4
1
0
5
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PHOSPHOCREATINE, SODIUM SALT
000922-32-7
71,588
disodium;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid
CN(CC(=O)O)C(=NP(=O)([O-])[O-])N.[Na+].[Na+]
InChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;2*+1/p-2
RNTXMYSPASRLFT-UHFFFAOYSA-L
C4H8N3Na2O5P
255.08
254.999696
null
142
259
0
2
6
3
15
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GLYPHOSATE-TRIMESIUM
081591-81-3
105,048
2-(phosphonomethylamino)acetate;trimethylsulfanium
C[S+](C)C.C(C(=O)[O-])NCP(=O)(O)O
InChI=1S/C3H8NO5P.C3H9S/c5-3(6)1-4-2-10(7,8)9;1-4(2)3/h4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;+1/p-1
RUCAXVJJQQJZGU-UHFFFAOYSA-M
C6H16NO5PS
245.24
245.048681
null
111
165
0
3
6
3
14
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
HEXANEDIOIC ACID, DILITHIUM SALT
018621-94-8
167,733
dilithium;hexanedioate
[Li+].[Li+].C(CCC(=O)[O-])CC(=O)[O-]
InChI=1S/C6H10O4.2Li/c7-5(8)3-1-2-4-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);;/q;2*+1/p-2
ZPJGNHUPXGDASP-UHFFFAOYSA-L
C6H8Li2O4
158.1
158.074266
null
80.3
103
0
0
4
3
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2,2,3,3-TETRACHLOROHEXAFLUOROBUTANE
000375-34-8
67,811
2,2,3,3-tetrachloro-1,1,1,4,4,4-hexafluorobutane
C(C(C(F)(F)F)(Cl)Cl)(C(F)(F)F)(Cl)Cl
InChI=1S/C4Cl4F6/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
BZBLUUDREZEDDJ-UHFFFAOYSA-N
C4Cl4F6
303.8
303.86288
4.8
0
191
0
0
6
1
14
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
VANADIUM SULFATE
013566-06-8
166,848
vanadium(2+) sulfate
[O-]S(=O)(=O)[O-].[V+2]
InChI=1S/H2O4S.V/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2
VLOPEOIIELCUML-UHFFFAOYSA-L
O4SV
147.01
146.895687
null
88.6
62
0
0
4
0
6
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
SULFURIC ACID, IRON(3+) SALT (3:2), HEPTAHYDRATE
035139-28-7
56,841,451
bis(iron(3+));trisulfate;heptahydrate
O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3]
InChI=1S/2Fe.3H2O4S.7H2O/c;;3*1-5(2,3)4;;;;;;;/h;;3*(H2,1,2,3,4);7*1H2/q2*+3;;;;;;;;;;/p-6
XNCMOUSLNOHBKY-UHFFFAOYSA-H
Fe2H14O19S3
526
525.799013
null
273
62
0
7
19
0
24
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1,1,3,3-TETRAETHOXYPROPANE
000122-31-6
67,147
1,1,3,3-tetraethoxypropane
CCOC(CC(OCC)OCC)OCC
InChI=1S/C11H24O4/c1-5-12-10(13-6-2)9-11(14-7-3)15-8-4/h10-11H,5-9H2,1-4H3
KVJHGPAAOUGYJX-UHFFFAOYSA-N
C11H24O4
220.31
220.167459
1.8
36.9
104
0
0
4
10
15
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2-PROPENOIC ACID, 2-[2-(ETHENYLOXY)ETHOXY]ETHYL ESTER
086273-46-3
23,067,259
2-(2-ethenoxyethoxy)ethyl prop-2-enoate
C=CC(=O)OCCOCCOC=C
InChI=1S/C9H14O4/c1-3-9(10)13-8-7-12-6-5-11-4-2/h3-4H,1-2,5-8H2
URQQDYIVGXOEDA-UHFFFAOYSA-N
C9H14O4
186.2
186.089209
1.2
44.8
165
0
0
4
9
13
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
GALLIUM ANTIMONIDE
012064-03-8
6,335,277
gallium antimony
[Ga+3].[Sb]
InChI=1S/Ga.Sb/q+3;
HDDJZDZAJXHQIL-UHFFFAOYSA-N
GaSb+3
191.483
189.82938
null
0
0
3
0
0
0
2
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
POTASSIUM CARBONATE SESQUIHYDRATE
006381-79-9
2,734,018
tetrapotassium;dicarbonate;trihydrate
C(=O)([O-])[O-].C(=O)([O-])[O-].O.O.O.[K+].[K+].[K+].[K+]
InChI=1S/2CH2O3.4K.3H2O/c2*2-1(3)4;;;;;;;/h2*(H2,2,3,4);;;;;3*1H2/q;;4*+1;;;/p-4
WWVGGBSGYNQKCY-UHFFFAOYSA-J
C2H6K4O9
330.46
329.856008
null
129
18
0
3
9
0
15
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM HEXACHLORORHODATE(III)
014972-70-4
161,102
trisodium;rhodium(3+);hexachloride
[Na+].[Na+].[Na+].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Rh+3]
InChI=1S/6ClH.3Na.Rh/h6*1H;;;;/q;;;;;;3*+1;+3/p-6
YDEXHLGYVJSKTN-UHFFFAOYSA-H
Cl6Na3Rh
384.6
383.68497
null
0
0
0
0
6
0
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
COBALT(II) IODIDE
015238-00-3
84,850
cobalt(2+) diiodide
[Co+2].[I-].[I-]
InChI=1S/Co.2HI/h;2*1H/q+2;;/p-2
AVWLPUQJODERGA-UHFFFAOYSA-L
CoI2
312.7421
312.74214
null
0
0
0
0
2
0
3
null
null
0
1
1
1
0
0
0
1
0
0
1
0
0
0
0
0
1
1
0
1
9,10-DIHYDROXYSTEARIC ACID
000636-33-9
89,377
9,10-dihydroxyoctadecanoic acid
CCCCCCCCC(C(CCCCCCCC(=O)O)O)O
InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)
VACHUYIREGFMSP-UHFFFAOYSA-N
C18H36O4
316.5
316.26136
5.1
77.8
255
0
3
4
16
22
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
METHYLAMMONIUM IODIDE
014965-49-2
519,034
methylazanium iodide
C[NH3+].[I-]
InChI=1S/CH5N.HI/c1-2;/h2H2,1H3;1H
LLWRXQXPJMPHLR-UHFFFAOYSA-N
CH6IN
158.97
158.9545
null
27.6
2
0
1
1
0
3
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PRASEODYMIUM BARIUM COPPER OXIDE
null
137,300,683
oxobarium;oxocopper;oxo(oxopraseodymiooxy)praseodymium
O=[Cu].O=[Cu].O=[Cu].O=[Ba].O=[Ba].O=[Pr]O[Pr]=O
InChI=1S/2Ba.3Cu.8O.2Pr
LMAGVTZYWXQNES-UHFFFAOYSA-N
Ba2Cu3O8Pr2
875.1
876.37211
null
129
38
0
0
8
0
15
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BARIUM TRIFLUOROACETATE HYDRATE
null
15,976,007
barium(2+);bis(2,2,2-trifluoroacetate)
C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].[Ba+2]
InChI=1S/2C2HF3O2.Ba/c2*3-2(4,5)1(6)7;/h2*(H,6,7);/q;;+2/p-2
BQJILRFOGPBJQJ-UHFFFAOYSA-L
C4BaF6O4
363.36
363.875325
null
80.3
77
0
0
10
0
15
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4-CYANO-1-BUTANETHIOL
null
22,033,187
5-sulfanylpentanenitrile
C(CCS)CC#N
InChI=1S/C5H9NS/c6-4-2-1-3-5-7/h7H,1-3,5H2
PABCJNLBWRWMLO-UHFFFAOYSA-N
C5H9NS
115.2
115.045571
0.9
24.8
71
0
1
2
3
7
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Carbonic acid, dilithium salt and 2-chloro-10-(3-(dimethylamino)propyl)phenoth
null
767
carbonic acid
C(=O)(O)O
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)
BVKZGUZCCUSVTD-UHFFFAOYSA-N
CH2O3
62.025
62.000394
-0.1
57.5
26
0
2
3
0
4
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NONANAMIDE, N-[2-[[2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]-,
068908-77-0
70,709
nonanamide
CCCCCCCCC(=O)N
InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H2,10,11)
GHLZUHZBBNDWHW-UHFFFAOYSA-N
C9H19NO
157.25
157.146664
2.9
43.1
102
0
1
1
7
11
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
DIBASIC ESTER
null
125,339
dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate
COC(=O)CCCCC(=O)OC.COC(=O)CCCC(=O)OC.COC(=O)CCC(=O)OC
InChI=1S/C8H14O4.C7H12O4.C6H10O4/c1-11-7(9)5-3-4-6-8(10)12-2;1-10-6(8)4-3-5-7(9)11-2;1-9-5(7)3-4-6(8)10-2/h3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3
QYMFNZIUDRQRSA-UHFFFAOYSA-N
C21H36O12
480.5
480.220677
null
158
374
0
0
12
18
33
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ZWITTERGENT 3-12
null
84,703
3-[dodecyl(dimethyl)azaniumyl]propane-1-sulfonate
CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3
IZWSFJTYBVKZNK-UHFFFAOYSA-N
C17H37NO3S
335.5
335.249415
5
65.6
334
0
0
3
14
22
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POLYLACTIC ACID (PLA)
null
92,209
2-methoxypropanoic acid
CC(C(=O)O)OC
InChI=1S/C4H8O3/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)
ICPWFHKNYYRBSZ-UHFFFAOYSA-N
C4H8O3
104.1
104.047344
0.1
46.5
69
0
1
3
2
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
O-METHYLHYDROXYLAMINE HYDROCHLORIDE
000593-56-6
521,874
O-methylhydroxylamine;hydrochloride
CON.Cl
InChI=1S/CH5NO.ClH/c1-3-2;/h2H2,1H3;1H
XNXVOSBNFZWHBV-UHFFFAOYSA-N
CH6ClNO
83.52
83.013792
null
35.3
4
0
2
2
0
4
null
null
1
1
0
1
0
1
1
1
0
0
0
0
0
0
0
0
1
1
1
0
FERRIC ACETYLACETONATE
014024-18-1
5,483,663
iron(3+);tris((Z)-4-oxopent-2-en-2-olate)
C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Fe+3]
InChI=1S/3C5H8O2.Fe/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-;
AQBLLJNPHDIAPN-LNTINUHCSA-K
C15H21FeO6
353.17
353.068749
null
120
90
0
0
6
3
22
null
null
0
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
BIS(2-ETHYLHEXYL)AMINE
000106-20-7
7,791
2-ethyl-N-(2-ethylhexyl)hexan-1-amine
CCCCC(CC)CNCC(CC)CCCC
InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3
SAIKULLUBZKPDA-UHFFFAOYSA-N
C16H35N
241.46
241.27695
6.1
12
128
0
1
1
12
17
270 °F (NTP, 1992)
538 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
TRIMETHYL-N,2-HYDROXYETHYL-PROPYLENEDIAMINE
082136-26-3
3,086,144
2-[3-(dimethylamino)propyl-methylamino]ethanol
CN(C)CCCN(C)CCO
InChI=1S/C8H20N2O/c1-9(2)5-4-6-10(3)7-8-11/h11H,4-8H2,1-3H3
KPRGCHOFIFFEST-UHFFFAOYSA-N
C8H20N2O
160.26
160.157563
0
26.7
86
0
1
3
6
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NICKEL(II) OXALATE DIHYDRATE
006018-94-6
516,789
nickel(2+);oxalate;dihydrate
C(=O)(C(=O)[O-])[O-].O.O.[Ni+2]
InChI=1S/C2H2O4.Ni.2H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);;2*1H2/q;+2;;/p-2
VNYOIRCILMCTHO-UHFFFAOYSA-L
C2H4NiO6
182.74
181.936129
null
82.3
60
0
2
6
0
9
null
null
1
1
0
1
0
1
1
0
0
0
0
0
0
0
0
0
0
1
1
0
TITANIUM POTASSIUM OXALATE
014481-26-6
50,915,936
dipotassium;oxalate;oxygen(2-);titanium(4+)
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[O-2].[K+].[K+].[Ti+4]
InChI=1S/2C2H2O4.2K.O.Ti/c2*3-1(4)2(5)6;;;;/h2*(H,3,4)(H,5,6);;;;/q;;2*+1;-2;+4/p-4
GKMXREIWPASRMP-UHFFFAOYSA-J
C4K2O9Ti
318.1
317.829585
null
162
60
0
0
9
0
16
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
N-(6-AMINOHEXYL)-1,6-HEXANEDIAMINE
000143-23-7
8,924
N'-(6-aminohexyl)hexane-1,6-diamine
C(CCCNCCCCCCN)CCN
InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2
MRNZSTMRDWRNNR-UHFFFAOYSA-N
C12H29N3
215.38
215.236148
0.8
64.1
95
0
3
3
12
15
null
null
0
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
DIMETHYL PHOSPHATE
000813-78-5
13,134
dimethyl hydrogen phosphate
COP(=O)(O)OC
InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)
KKUKTXOBAWVSHC-UHFFFAOYSA-N
C2H7O4P
126.05
126.008196
-1.2
55.8
81
0
1
4
2
7
greater than 200 °F (NTP, 1992)
342 to 349 °F at 760 mmHg (decomposes) (NTP, 1992)
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
CHROMIUM TRIBROMIDE
010031-25-1
5,155,129
tribromochromium
[Cr](Br)(Br)Br
InChI=1S/3BrH.Cr/h3*1H;/q;;;+3/p-3
UZDWIWGMKWZEPE-UHFFFAOYSA-K
Br3Cr
291.71
290.69347
null
0
8
0
0
0
0
4
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
1
0
0
1
1
0
0
ETHANEDIOIC ACID, COBALT(2+) SALT (1:1)
000814-89-1
24,190,661
cobalt;oxalic acid
C(=O)(C(=O)O)O.[Co]
InChI=1S/C2H2O4.Co/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);
GHVNNFKGRJGVLD-UHFFFAOYSA-N
C2H2CoO4
148.97
148.928502
null
74.6
71
0
2
4
1
7
null
null
1
1
0
1
0
0
1
0
0
0
0
0
0
1
0
0
0
1
0
0
1,8-OCTANEDIAMINE, 4-(AMINOMETHYL)-
001572-55-0
94,211
4-(aminomethyl)octane-1,8-diamine
C(CCN)CC(CCCN)CN
InChI=1S/C9H23N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-8,10-12H2
HMJBXEZHJUYJQY-UHFFFAOYSA-N
C9H23N3
173.3
173.189198
-0.6
78.1
85
0
3
3
8
12
null
null
0
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
ETHANOL, 2-AMINO-, ETHANEDIOATE (2:1) (SALT)
002799-19-1
165,036
bis(2-aminoethanol);oxalic acid
C(CO)N.C(CO)N.C(=O)(C(=O)O)O
InChI=1S/2C2H7NO.C2H2O4/c2*3-1-2-4;3-1(4)2(5)6/h2*4H,1-3H2;(H,3,4)(H,5,6)
LRWMQRKAIGWOKP-UHFFFAOYSA-N
C6H16N2O6
212.2
212.100836
null
167
81
0
6
8
3
14
null
null
0
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
3-(TRIMETHOXYSILYL)PROPYL ISOCYANATE
015396-00-6
84,892
3-isocyanatopropyl(trimethoxy)silane
CO[Si](CCCN=C=O)(OC)OC
InChI=1S/C7H15NO4Si/c1-10-13(11-2,12-3)6-4-5-8-7-9/h4-6H2,1-3H3
FMGBDYLOANULLW-UHFFFAOYSA-N
C7H15NO4Si
205.28
205.077035
null
57.1
169
0
0
5
7
13
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
1
0
1
1
0
0
PROPANOIC ACID, 3-MERCAPTO-, 1,2-ETHANEDIYL ESTER
022504-50-3
89,735
2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate
C(CS)C(=O)OCCOC(=O)CCS
InChI=1S/C8H14O4S2/c9-7(1-5-13)11-3-4-12-8(10)2-6-14/h13-14H,1-6H2
HAQZWTGSNCDKTK-UHFFFAOYSA-N
C8H14O4S2
238.3
238.033351
0.5
54.6
164
0
2
6
9
14
null
null
1
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
BORON, TRICHLORO(N,N-DIMETHYL-1-OCTANAMINE)-, (T-4)-
034762-90-8
72,698,549
trichloro-[dimethyl(octyl)azaniumyl]boranuide
[B-]([N+](C)(C)CCCCCCCC)(Cl)(Cl)Cl
InChI=1S/C10H23BCl3N/c1-4-5-6-7-8-9-10-15(2,3)11(12,13)14/h4-10H2,1-3H3
FXWXWPYCGVUYAA-UHFFFAOYSA-N
C10H23BCl3N
274.5
273.098913
null
0
169
0
0
1
7
15
null
null
1
1
0
1
0
0
1
1
0
0
0
0
0
1
0
0
1
1
0
1