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-OCTADECANAMINIUM, N,N-DIMETHYL-N-OCTADECYL-, METHYL SULFATE
003843-16-1
77,450
dimethyl(dioctadecyl)azanium;methyl sulfate
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChI=1S/C38H80N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-38H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
FPDLLPXYRWELCU-UHFFFAOYSA-M
C39H83NO4S
662.1
661.604281
null
74.8
481
0
0
4
34
45
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1,5-PENTANEDIOL, 3-METHYL-
004457-71-0
20,524
3-methylpentane-1,5-diol
CC(CCO)CCO
InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3
SXFJDZNJHVPHPH-UHFFFAOYSA-N
C6H14O2
118.17
118.09938
0.3
40.5
39
0
2
2
4
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
BORIC ACID (H3BO3), TRIHEXYL ESTER
005337-36-0
21,423
trihexyl borate
B(OCCCCCC)(OCCCCCC)OCCCCCC
InChI=1S/C18H39BO3/c1-4-7-10-13-16-20-19(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3
KDQYHGMMZKMQAA-UHFFFAOYSA-N
C18H39BO3
314.3
314.299225
null
27.7
169
0
0
3
18
22
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
TITANIUM, TETRAKIS(2-ETHYL-1,3-HEXANEDIOLATO)-
005575-43-9
49,822,942
tetrakis(2-ethylhexane-1,3-diolate);hydron;titanium(4+)
[H+].[H+].[H+].[H+].CCCC(C(CC)C[O-])[O-].CCCC(C(CC)C[O-])[O-].CCCC(C(CC)C[O-])[O-].CCCC(C(CC)C[O-])[O-].[Ti+4]
InChI=1S/4C8H16O2.Ti/c4*1-3-5-8(10)7(4-2)6-9;/h4*7-8H,3-6H2,1-2H3;/q4*-2;+4/p+4
WZLRYEIJALOESF-UHFFFAOYSA-R
C32H68O8Ti
628.7
628.43936
null
184
73
0
4
8
20
41
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3,6,9,12-TETRAOXATETRADECAN-1-OL
005650-20-4
79,734
2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethanol
CCOCCOCCOCCOCCO
InChI=1S/C10H22O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h11H,2-10H2,1H3
GTAKOUPXIUWZIA-UHFFFAOYSA-N
C10H22O5
222.28
222.146724
-0.8
57.2
110
0
1
5
12
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
4-NONANOL
005932-79-6
22,217
nonan-4-ol
CCCCCC(CCC)O
InChI=1S/C9H20O/c1-3-5-6-8-9(10)7-4-2/h9-10H,3-8H2,1-2H3
IXUOEGRSQCCEHB-UHFFFAOYSA-N
C9H20O
144.25
144.151415
3.2
20.2
61
0
1
1
6
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
DIPHOSPHORIC ACID, COPPER SALT
010102-90-6
24,940
copper phosphono dihydrogen phosphate
OP(=O)(O)OP(=O)(O)O.[Cu+2]
InChI=1S/Cu.H4O7P2/c;1-8(2,3)7-9(4,5)6/h;(H2,1,2,3)(H2,4,5,6)/q+2;
LCSAYGBGVLEKPO-UHFFFAOYSA-N
CuH4O7P2+2
241.52
240.872824
null
124
147
2
4
7
2
10
null
null
1
0
1
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1-PROPANOL, 2-[2-(2-METHOXYPROPOXY)PROPOXY]-
010213-77-1
25,054
2-[2-(2-methoxypropoxy)propoxy]propan-1-ol
CC(CO)OCC(C)OCC(C)OC
InChI=1S/C10H22O4/c1-8(5-11)13-7-10(3)14-6-9(2)12-4/h8-11H,5-7H2,1-4H3
WAEVWDZKMBQDEJ-UHFFFAOYSA-N
C10H22O4
206.28
206.151809
0.4
47.9
129
0
1
4
8
14
232 °F (USCG, 1999)
468 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
ACETIC ACID, MERCAPTO-, OCTADECYL ESTER
010220-46-9
82,462
octadecyl 2-sulfanylacetate
CCCCCCCCCCCCCCCCCCOC(=O)CS
InChI=1S/C20H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23/h23H,2-19H2,1H3
JQTFPHLEQLLQOT-UHFFFAOYSA-N
C20H40O2S
344.6
344.274902
9.1
27.3
244
0
1
3
19
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ALUMINATE(12-), HEXAOXOTRIS[SULFATO(2-)]DI-, CALCIUM (1:6)
012004-14-7
160,961
dialuminum;hexacalcium;hexakis(oxygen(2-));trisulfate
[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChI=1S/2Al.6Ca.3H2O4S.6O/c;;;;;;;;3*1-5(2,3)4;;;;;;/h;;;;;;;;3*(H2,1,2,3,4);;;;;;/q2*+3;6*+2;;;;6*-2/p-6
FRPRHMFFTRIJHL-UHFFFAOYSA-H
Al2Ca6O18S3
678.6
677.563299
null
272
62
0
0
18
0
29
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
NIOBIUM BORIDE (NBB2)
012007-29-3
82,882
boranylidyneniobium
B#[Nb]
InChI=1S/B.Nb
VDZMENNHPJNJPP-UHFFFAOYSA-N
BNb
103.72
103.91568
null
0
10
0
0
0
0
2
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
VANADIUM SILICIDE (VSI2)
012039-87-1
6,336,891
null
[Si]=[V]=[Si]
InChI=1S/2Si.V
LUWOVYQXZRKECH-UHFFFAOYSA-N
Si2V
107.11
106.897811
null
0
18
0
0
0
0
3
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
MOLYBDENUM PHOSPHIDE (MOP)
012163-69-8
82,956
phosphanylidynemolybdenum
P#[Mo]
InChI=1S/Mo.P
AMWVZPDSWLOFKA-UHFFFAOYSA-N
MoP
126.92
128.879166
null
0
10
0
0
0
0
2
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
9-OCTADECENOIC ACID, 12-HYDROXY-, ZINC SALT (2:1), [R-(Z)]-
013040-19-2
6,437,808
zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate)
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Zn+2]
InChI=1S/2C18H34O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1
GAWWVVGZMLGEIW-GNNYBVKZSA-L
C36H66O6Zn
660.3
658.415082
null
121
256
0
2
6
28
43
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
N-(2-HYDROXY-3-SULFOPROPYL)-N,N-DIMETHYL-1-DODECANAMINIUM INNER SALT
013197-76-7
114,474
3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CCCCCCCCCCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O
InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3
DDGPBVIAYDDWDH-UHFFFAOYSA-N
C17H37NO4S
351.5
351.24433
4.1
85.8
363
0
1
4
14
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
SILANE, DICHLOROMETHYLPENTYL-
013682-99-0
83,659
dichloro-methyl-pentylsilane
CCCCC[Si](C)(Cl)Cl
InChI=1S/C6H14Cl2Si/c1-3-4-5-6-9(2,7)8/h3-6H2,1-2H3
APGQQLCRLIBICD-UHFFFAOYSA-N
C6H14Cl2Si
185.16
184.024182
null
0
73
0
0
0
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ALUMINATE(1-), TETRAFLUORO-, SODIUM, (T-4)-
013821-15-3
61,683
sodium tetrafluoroalumanuide
F[Al-](F)(F)F.[Na+]
InChI=1S/Al.4FH.Na/h;4*1H;/q+3;;;;;+1/p-4
OFFWLHNWSNNPJW-UHFFFAOYSA-J
AlF4Na
125.96492
125.96492
null
0
19
0
0
5
0
6
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
BUTANOIC ACID, 4-(OCTADECYLAMINO)-4-OXO-2-SULFO-, DISODIUM SALT
014481-60-8
85,742
disodium;4-(octadecylamino)-4-oxo-2-sulfonatobutanoate
CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI=1S/C22H43NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h20H,2-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2
YXLIYGUJLJFLJH-UHFFFAOYSA-L
C22H41NNa2O6S
493.6
493.244998
null
135
525
0
1
6
19
32
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
2-BUTENEDIOIC ACID (E)-, DIAMMONIUM SALT
014548-85-7
9,793,847
diazanium;(E)-but-2-enedioate
C(=C/C(=O)[O-])\C(=O)[O-].[NH4+].[NH4+]
InChI=1S/C4H4O4.2H3N/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);2*1H3/b2-1+;;
CKKXWJDFFQPBQL-SEPHDYHBSA-N
C4H10N2O4
150.13
150.064057
null
82.3
108
0
2
4
0
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ACETAMIDE, N-[2-(ACETYLOXY)ETHYL]-
016180-96-4
85,319
2-acetamidoethyl acetate
CC(=O)NCCOC(=O)C
InChI=1S/C6H11NO3/c1-5(8)7-3-4-10-6(2)9/h3-4H2,1-2H3,(H,7,8)
SKPWGBMKZNVXFF-UHFFFAOYSA-N
C6H11NO3
145.16
145.073893
-0.6
55.4
133
0
1
3
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
DECANEDIOIC ACID, DISODIUM SALT
017265-14-4
134,734
disodium;decanedioate
C(CCCCC(=O)[O-])CCCC(=O)[O-].[Na+].[Na+]
InChI=1S/C10H18O4.2Na/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;;/h1-8H2,(H,11,12)(H,13,14);;/q;2*+1/p-2
NCXUIEDQTCQZRK-UHFFFAOYSA-L
C10H16Na2O4
246.21
246.084398
null
80.3
146
0
0
4
7
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ETHANOL, 2-[2-(2-METHYLPROPOXY)ETHOXY]-
018912-80-6
29,331
2-[2-(2-methylpropoxy)ethoxy]ethanol
CC(C)COCCOCCO
InChI=1S/C8H18O3/c1-8(2)7-11-6-5-10-4-3-9/h8-9H,3-7H2,1-2H3
YJTIFIMHZHDNQZ-UHFFFAOYSA-N
C8H18O3
162.23
162.125594
0.6
38.7
73
0
1
3
7
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
BORIC ACID (H3BO3), TRIS(DECYL) ESTER
020236-81-1
88,422
tris-decyl borate
B(OCCCCCCCCCC)(OCCCCCCCCCC)OCCCCCCCCCC
InChI=1S/C30H63BO3/c1-4-7-10-13-16-19-22-25-28-32-31(33-29-26-23-20-17-14-11-8-5-2)34-30-27-24-21-18-15-12-9-6-3/h4-30H2,1-3H3
WAXLMVCEFHKADZ-UHFFFAOYSA-N
C30H63BO3
482.6
482.487026
null
27.7
302
0
0
3
30
34
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3-HEPTANONE, 5-METHYL-, OXIME
022457-23-4
90,787
N-(5-methylheptan-3-ylidene)hydroxylamine
CCC(C)CC(=NO)CC
InChI=1S/C8H17NO/c1-4-7(3)6-8(5-2)9-10/h7,10H,4-6H2,1-3H3
CBVWMGCJNPPAAR-UHFFFAOYSA-N
C8H17NO
143.23
143.131014
2.5
32.6
110
0
1
2
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
6-OCTENAL, 3,7-DIMETHYL-, OXIME
022457-25-6
89,723
N-(3,7-dimethyloct-6-enylidene)hydroxylamine
CC(CCC=C(C)C)CC=NO
InChI=1S/C10H19NO/c1-9(2)5-4-6-10(3)7-8-11-12/h5,8,10,12H,4,6-7H2,1-3H3
JUCCIEVMICHZPK-UHFFFAOYSA-N
C10H19NO
169.26
169.146664
3.2
32.6
157
0
1
2
5
12
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
2-TRIDECENENITRILE
022629-49-8
90,818
tridec-2-enenitrile
CCCCCCCCCCC=CC#N
InChI=1S/C13H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12H,2-10H2,1H3
WKSPQBFDRTUGEF-UHFFFAOYSA-N
C13H23N
193.33
193.18305
5.6
23.8
173
0
0
1
9
14
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
BUTANAL, 4-HYDROXY-
025714-71-0
93,093
4-hydroxybutanal
C(CC=O)CO
InChI=1S/C4H8O2/c5-3-1-2-4-6/h3,6H,1-2,4H2
PIAOXUVIBAKVSP-UHFFFAOYSA-N
C4H8O2
88.11
88.052429
-0.7
37.3
34
0
1
2
3
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
PROPANOIC ACID, 2-HYDROXY-, CALCIUM SALT (2:1), (S)-
028305-25-1
15,774,944
calcium bis((2S)-2-hydroxypropanoate)
C[C@@H](C(=O)[O-])O.C[C@@H](C(=O)[O-])O.[Ca+2]
InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2/t2*2-;/m00./s1
MKJXYGKVIBWPFZ-CEOVSRFSSA-L
C6H10CaO6
218.22
218.010329
null
121
53
0
2
6
0
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-(1-OXOHEXADECYL)-.OMEGA.-[(1-OXOHEXADECYL)OX
032628-06-1
53,436,591
2-[2-(2-hexadecanoyloxyethoxy)ethoxy]ethyl hexadecanoate
CCCCCCCCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCCCCCCCC
InChI=1S/C38H74O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(39)43-35-33-41-31-32-42-34-36-44-38(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
CXBCIWUDBGGBGD-UHFFFAOYSA-N
C38H74O6
627
626.54854
14.4
71.1
532
0
0
6
39
44
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
PHOSPHONIC ACID, [1,2-ETHANEDIYLBIS[NITRILOBIS (METHYLENE)]] TETRAKIS-, POTASS
034274-30-1
169,582
tetrapotassium;[2-[bis[[hydroxy(oxido)phosphoryl]methyl]amino]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
C(CN(CP(=O)(O)[O-])CP(=O)(O)[O-])N(CP(=O)(O)[O-])CP(=O)(O)[O-].[K+].[K+].[K+].[K+]
InChI=1S/C6H20N2O12P4.4K/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;;/q;4*+1/p-4
AUMOSEQHACNXEW-UHFFFAOYSA-J
C6H16K4N2O12P4
588.49
587.820198
null
248
477
0
4
14
11
28
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ISOHEXADECANOL
036311-34-9
5,283,265
14-methylpentadecan-1-ol
CC(C)CCCCCCCCCCCCCO
InChI=1S/C16H34O/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h16-17H,3-15H2,1-2H3
CFSSWEQYBLCBLH-UHFFFAOYSA-N
C16H34O
242.44
242.260966
7
20.2
131
0
1
1
13
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2-UNDECEN-1-OL
037617-03-1
5,365,004
(E)-undec-2-en-1-ol
CCCCCCCC/C=C/CO
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3/b10-9+
SKBIQKQBLQHOSU-MDZDMXLPSA-N
C11H22O
170.29
170.167065
4.1
20.2
97
0
1
1
8
12
null
100.00 to 102.00 °C. @ 2.00 mm Hg
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
L-GLUTAMIC ACID, N-(1-OXOOCTADECYL)-, DISODIUM SALT
038079-62-8
94,480
disodium;(2S)-2-(octadecanoylamino)pentanedioate
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChI=1S/C23H43NO5.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);;/q;2*+1/p-2/t20-;;/m0../s1
WODOUQLMOIMKAL-FJSYBICCSA-L
C23H41NNa2O5
457.6
457.278012
null
109
428
0
1
5
19
31
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
L-GLUTAMIC ACID, N-(1-OXOOCTADECYL)-, MONOSODIUM SALT
038517-23-6
23,688,969
sodium (4S)-5-hydroxy-4-(octadecanoylamino)-5-oxopentanoate
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)O.[Na+]
InChI=1S/C23H43NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);/q;+1/p-1/t20-;/m0./s1
QKHBMQWPOUUMQZ-BDQAORGHSA-M
C23H42NNaO5
435.6
435.296068
null
107
445
0
2
5
21
30
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
DL-ASPARTIC ACID, N-(3-CARBOXY-1-OXO-3-SULFOPROPYL)-N-OCTADECYL-, TETRASODIUM
038916-42-6
38,164
tetrasodium;2-[(3-carboxylato-3-sulfonatopropanoyl)-octadecylamino]butanedioate
CCCCCCCCCCCCCCCCCCN(C(CC(=O)[O-])C(=O)[O-])C(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI=1S/C26H47NO10S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37;;;;/h21-22H,2-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);;;;/q;4*+1/p-4
XZPMQCKVOWVETG-UHFFFAOYSA-J
C26H43NNa4O10S
653.6
653.219845
null
206
779
0
0
10
21
42
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
ACETIC ACID, MERCAPTO-, DECYL ESTER
045163-99-3
170,755
decyl 2-sulfanylacetate
CCCCCCCCCCOC(=O)CS
InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-10-14-12(13)11-15/h15H,2-11H2,1H3
LMDIIDPLWVGXKM-UHFFFAOYSA-N
C12H24O2S
232.38
232.149701
4.8
27.3
149
0
1
3
11
15
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
6-OCTENENITRILE, 3,7-DIMETHYL-
051566-62-2
3,033,030
3,7-dimethyloct-6-enenitrile
CC(CCC=C(C)C)CC#N
InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3
MTDAKBBUYMYKAR-UHFFFAOYSA-N
C10H17N
151.25
151.1361
3.2
23.8
167
0
0
1
4
11
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
PROPANAMIDE, 3-METHOXY-N,N-DIMETHYL-
053185-52-7
104,427
3-methoxy-N,N-dimethylpropanamide
CN(C)C(=O)CCOC
InChI=1S/C6H13NO2/c1-7(2)6(8)4-5-9-3/h4-5H2,1-3H3
LBVMWHCOFMFPEG-UHFFFAOYSA-N
C6H13NO2
131.17
131.094629
-0.5
29.5
91
0
0
2
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
1
0
POLY[OXY(METHYL-1,2-ETHANEDIYL)], .ALPHA.-TETRADECYL-.OMEGA.-HYDROXY-
063793-60-2
19,370,005
1-[1-(1-tetradecoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)O
InChI=1S/C23H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25-19-22(3)27-20-23(4)26-18-21(2)24/h21-24H,5-20H2,1-4H3
JKHBSEMWNFTGPM-UHFFFAOYSA-N
C23H48O4
388.6
388.35526
7.1
47.9
286
0
1
4
21
27
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
.BETA.-ALANINE, N-(2-CARBOXYETHYL)-N-[3-(DECYLOXY)PROPYL]-, MONOSODIUM SALT
064972-19-6
23,677,319
sodium 3-[2-carboxyethyl(3-decoxypropyl)amino]propanoate
CCCCCCCCCCOCCCN(CCC(=O)O)CCC(=O)[O-].[Na+]
InChI=1S/C19H37NO5.Na/c1-2-3-4-5-6-7-8-9-16-25-17-10-13-20(14-11-18(21)22)15-12-19(23)24;/h2-17H2,1H3,(H,21,22)(H,23,24);/q;+1/p-1
DQINEZCYJSFZBL-UHFFFAOYSA-M
C19H36NNaO5
381.5
381.249118
null
89.9
342
0
1
6
19
26
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
2-BUTENEDIOIC ACID (Z)-, MONO[2-[2-[2-(DODECYLOXY)ETHOXY]ETHOXY]ETHYL] ESTER
066104-67-4
6,437,561
(Z)-4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]-4-oxobut-2-enoic acid
CCCCCCCCCCCCOCCOCCOCCOC(=O)/C=C\C(=O)O
InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-14-26-15-16-27-17-18-28-19-20-29-22(25)13-12-21(23)24/h12-13H,2-11,14-20H2,1H3,(H,23,24)/b13-12-
LSDNCMFQVGKKGP-SEYXRHQNSA-N
C22H40O7
416.5
416.277404
5
91.3
410
0
1
7
23
29
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1-PROPANOL, 3-[[3-(BORONOOXY)PROPYL]AMINO]-
067905-33-3
106,038
3-(3-hydroxypropylamino)propoxyboronic acid
B(O)(O)OCCCNCCCO
InChI=1S/C6H16BNO4/c9-5-1-3-8-4-2-6-12-7(10)11/h8-11H,1-6H2
MHESBQZGKGCYJF-UHFFFAOYSA-N
C6H16BNO4
177.01
177.117238
null
82
93
0
4
5
8
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
9-OCTADECENOIC ACID (Z)-, COMPD. WITH 2-AMINO-2-METHYL-1-PROPANOL (1:1)
068140-41-0
6,441,126
2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid
CCCCCCCC/C=C\CCCCCCCC(=O)O.CC(C)(CO)N
InChI=1S/C18H34O2.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2,5)3-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);6H,3,5H2,1-2H3/b10-9-;
WCDXNKJYIXSLTE-KVVVOXFISA-N
C22H45NO3
371.6
371.339944
null
83.6
276
0
3
4
16
26
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
PHOSPHONIC ACID, [[[1,2-ETHANEDIBYBIS[NITRILOBIS (METHYLENE)]] TETRAKIS-, TETR
068188-96-5
138,395,869
hexadecapotassium;[2-[bis[[hydroxy(oxido)phosphoryl]methyl]amino]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
C(CN(CP(=O)(O)[O-])CP(=O)(O)[O-])N(CP(=O)(O)[O-])CP(=O)(O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChI=1S/C6H20N2O12P4.16K/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;;;;;;;;;;;;;;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;;;;;;;;;;;;;;/q;16*+1/p-4
ZMAZWQRZXRYURG-UHFFFAOYSA-J
C6H16K16N2O12P4+12
1,057.67
1,057.382795
null
248
477
12
4
14
11
40
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ETHANOL, 2-(2-ETHOXYETHOXY)-, PHOSPHATE, SODIUM SALT
073018-27-6
44,153,818
disodium;2-(2-ethoxyethoxy)ethyl phosphate
CCOCCOCCOP(=O)([O-])[O-].[Na+].[Na+]
InChI=1S/C6H15O6P.2Na/c1-2-10-3-4-11-5-6-12-13(7,8)9;;/h2-6H2,1H3,(H2,7,8,9);;/q;2*+1/p-2
RJBWWQBWYZYAET-UHFFFAOYSA-L
C6H13Na2O6P
258.12
258.024514
null
90.9
144
0
0
6
7
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
TITANATE(3-), [P,P-BIS(2-ETHYLHEXYL) DIPHOSPHATO(2-)-O']BIS[P,P-BIS(2-ETHYLHE
103432-54-8
138,394,477
tris(bis(2-ethylhexoxy)phosphoryl phosphate);2,2-bis(prop-2-enoxymethyl)butan-1-olate;hydron;titanium(4+)
[H+].[H+].[H+].[H+].[H+].CCCCC(CC)COP(=O)(OCC(CC)CCCC)OP(=O)([O-])[O-].CCCCC(CC)COP(=O)(OCC(CC)CCCC)OP(=O)([O-])[O-].CCCCC(CC)COP(=O)(OCC(CC)CCCC)OP(=O)([O-])[O-].CCC(C[O-])(COCC=C)COCC=C.[Ti+4]
InChI=1S/3C16H36O7P2.C12H21O3.Ti/c3*1-5-9-11-15(7-3)13-21-25(20,23-24(17,18)19)22-14-16(8-4)12-10-6-2;1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h3*15-16H,5-14H2,1-4H3,(H2,17,18,19);4-5H,1-2,6-11H2,3H3;/q;;;-1;+4/p-1
FIUYAWDAEJWJES-UHFFFAOYSA-M
C60H128O24P6Ti+2
1,467.4
1,466.670068
null
365
1,730
2
5
24
59
91
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
OXYBIS(METHOXYPROPANE)
111109-77-4
86,302
1-methoxy-3-(3-methoxypropoxy)propane
COCCCOCCCOC
InChI=1S/C8H18O3/c1-9-5-3-7-11-8-4-6-10-2/h3-8H2,1-2H3
KWDCKLXGUZOEGM-UHFFFAOYSA-N
C8H18O3
162.23
162.125594
0.5
27.7
58
0
0
3
8
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
PYROPHYLLITE
012269-78-2
155,087
aluminum tris(dihydroxy(oxo)silane)
O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.[Al+3]
InChI=1S/Al.3H2O3Si/c;3*1-4(2)3/h;3*1-2H/q+3;;;
COMOYPSTCCFOIE-UHFFFAOYSA-N
AlH6O9Si3+3
261.28
260.9135
null
173
26
3
6
9
0
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
DISODIUM HYDROXYLAMINE-DI-ETHYLSULPHONATE
133986-51-3
21,916,040
disodium;2-[hydroxy(2-sulfonatoethyl)amino]ethanesulfonate
C(CS(=O)(=O)[O-])N(CCS(=O)(=O)[O-])O.[Na+].[Na+]
InChI=1S/C4H11NO7S2.2Na/c6-5(1-3-13(7,8)9)2-4-14(10,11)12;;/h6H,1-4H2,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
JIJSGQYJSRWCLG-UHFFFAOYSA-L
C4H9NNa2O7S2
293.2
292.961583
null
155
283
0
1
8
4
16
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
3-(TRIHYDROXYSILYL)PROPYL METHYLPHOSPHONATE, MONOSODIUM SALT
084962-98-1
4,385,787
sodium methyl(3-trihydroxysilylpropoxy)phosphinate
CP(=O)([O-])OCCC[Si](O)(O)O.[Na+]
InChI=1S/C4H13O6PSi.Na/c1-11(5,6)10-3-2-4-12(7,8)9;/h7-9H,2-4H2,1H3,(H,5,6);/q;+1/p-1
MKAWPVONNWUREJ-UHFFFAOYSA-M
C4H12NaO6PSi
238.18
238.003846
null
110
182
0
3
6
5
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ETHYL BUTYLACETYLAMINOPROPIONATE
052304-36-6
104,150
ethyl 3-[acetyl(butyl)amino]propanoate
CCCCN(CCC(=O)OCC)C(=O)C
InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3
VZRKEAFHFMSHCD-UHFFFAOYSA-N
C11H21NO3
215.29
215.152144
1.2
46.6
204
0
0
3
8
15
null
BP: 108-110 °C at 0.2 mm Hg; 126-127 °C at 0.5 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2,2',2"-NITRILOTRIETHANOL CITRATE
029340-81-6
161,628
2-[bis(2-hydroxyethyl)amino]ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
C(CO)N(CCO)CCO.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI=1S/C6H15NO3.C6H8O7/c8-4-1-7(2-5-9)3-6-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-10H,1-6H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
QHXBZNOJMIQGER-UHFFFAOYSA-N
C12H23NO10
341.31
341.132196
null
196
283
0
7
11
11
23
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
BUTYL HYDROXYBUTYRATE
053605-94-0
103,808
butyl 3-hydroxybutanoate
CCCCOC(=O)CC(C)O
InChI=1S/C8H16O3/c1-3-4-5-11-8(10)6-7(2)9/h7,9H,3-6H2,1-2H3
LHDWRKCOQQHAMP-UHFFFAOYSA-N
C8H16O3
160.21
160.109944
1
46.5
112
0
1
3
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2-HEPTANONE, 6-METHYL-
000928-68-7
13,572
6-methylheptan-2-one
CC(C)CCCC(=O)C
InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
DPLGXGDPPMLJHN-UHFFFAOYSA-N
C8H16O
128.21
128.120115
2.2
17.1
84
0
0
1
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
N-HEPTYL ALCOHOL
000111-70-6
8,129
heptan-1-ol
CCCCCCCO
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
BBMCTIGTTCKYKF-UHFFFAOYSA-N
C7H16O
116.2
116.120115
2.7
20.2
35
0
1
1
5
8
170 °F (USCG, 1999)
349 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ETHYL ACETOACETATE
000141-97-9
8,868
ethyl 3-oxobutanoate
CCOC(=O)CC(=O)C
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
XYIBRDXRRQCHLP-UHFFFAOYSA-N
C6H10O3
130.14
130.062994
0.2
43.4
117
0
0
3
4
9
135 °F (USCG, 1999)
363 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
SUCCINIC ACID DIMETHYL ESTER
000106-65-0
7,820
dimethyl butanedioate
COC(=O)CCC(=O)OC
InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
MUXOBHXGJLMRAB-UHFFFAOYSA-N
C6H10O4
146.14
146.057909
0.4
52.6
114
0
0
4
5
10
185 °F (NTP, 1992)
385.5 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2,6-DIMETHYL-4-HEPTANOL
000108-82-7
7,957
2,6-dimethylheptan-4-ol
CC(C)CC(CC(C)C)O
InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
HXQPUEQDBSPXTE-UHFFFAOYSA-N
C9H20O
144.25
144.151415
3
20.2
66
0
1
1
4
10
165 °F (USCG, 1999)
352 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
1
1,1,2,2-TETRABROMOETHANE
000079-27-6
6,588
1,1,2,2-tetrabromoethane
C(C(Br)Br)(Br)Br
InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H
QXSZNDIIPUOQMB-UHFFFAOYSA-N
C2H2Br4
345.65
345.6849
3.6
0
26
0
0
0
1
6
635 °F (NFPA, 2010)
471 °F at 760 mmHg (NTP, 1992)
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
HEXANOIC ACID, 2-ETHYL-, MANGANESE(2+) SALT
013434-24-7
114,521
bis(2-ethylhexanoate);manganese(2+)
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Mn+2]
InChI=1S/2C8H16O2.Mn/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
FHRAKXJVEOBCBQ-UHFFFAOYSA-L
C16H30MnO4
341.34
341.152452
null
80.3
93
0
0
4
8
21
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
1
0
CALCIUM CHLORIDE
010043-52-4
5,284,359
calcium dichloride
[Cl-].[Cl-].[Ca+2]
InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2
UXVMQQNJUSDDNG-UHFFFAOYSA-L
CaCl2
110.98
109.900296
null
0
0
0
0
2
0
3
null
1935 °C
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3,3'-OXYDIPROPIONITRILE
001656-48-0
15,452
3-(2-cyanoethoxy)propanenitrile
C(COCCC#N)C#N
InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
BCGCCTGNWPKXJL-UHFFFAOYSA-N
C6H8N2O
124.14
124.063663
-0.5
56.8
129
0
0
3
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ETHYLENEDIAMINE TETRAACETIC ACID
000060-00-4
6,049
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI=1S/C10H16N2O8/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)
KCXVZYZYPLLWCC-UHFFFAOYSA-N
C10H16N2O8
292.24
292.090666
-5.9
156
315
0
4
10
11
20
Flash point is> 100 °C,
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
CARBONIC ACID DISODIUM SALT, DECAHYDRATE
006132-02-1
151,402
disodium;carbonate;decahydrate
C(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.[Na+].[Na+]
InChI=1S/CH2O3.2Na.10H2O/c2-1(3)4;;;;;;;;;;;;/h(H2,2,3,4);;;10*1H2/q;2*+1;;;;;;;;;;/p-2
XYQRXRFVKUPBQN-UHFFFAOYSA-L
CH20Na2O13
286.14
286.069929
null
73.2
18
0
10
13
0
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
BORIC ACID, SODIUM SALT
001333-73-9
159,383
trisodium;borate
B([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChI=1S/BO3.3Na/c2-1(3)4;;;/q-3;3*+1
BSVBQGMMJUBVOD-UHFFFAOYSA-N
BNa3O3
127.78
127.963357
null
69.2
8
0
0
3
0
7
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
TRIETHANOLAMINE
000102-71-6
7,618
2-[bis(2-hydroxyethyl)amino]ethanol
C(CO)N(CCO)CCO
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
GSEJCLTVZPLZKY-UHFFFAOYSA-N
C6H15NO3
149.19
149.105193
-1
63.9
55
0
3
4
6
10
365 °F (NTP, 1992)
635.7 °F at 760 mmHg (Decomposes) (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
TRIISOPROPANOLAMINE
000122-20-3
24,730
1-[bis(2-hydroxypropyl)amino]propan-2-ol
CC(CN(CC(C)O)CC(C)O)O
InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3
SLINHMUFWFWBMU-UHFFFAOYSA-N
C9H21NO3
191.27
191.152144
-0.5
63.9
108
0
3
4
6
13
320 °F (NTP, 1992)
581 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
POTASSIUM SORBATE
000590-00-1
23,676,745
potassium (2E,4E)-hexa-2,4-dienoate
C/C=C/C=C/C(=O)[O-].[K+]
InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;
CHHHXKFHOYLYRE-STWYSWDKSA-M
C6H7KO2
150.22
150.008311
null
40.1
127
0
0
2
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ARSENIC DISULFIDE
056320-22-0
15,241,817
null
S[As]=S
InChI=1S/AsHS2/c2-1-3/h(H,2,3)
SLXSULZDDPRFBJ-UHFFFAOYSA-N
AsHS2
140.06
139.873562
null
33.1
10
0
1
2
0
3
null
null
0
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
LEAD(II) ARSENITE
010031-13-7
197,119
lead(2+);oxoarsinite
[O-][As]=O.[O-][As]=O.[Pb+2]
InChI=1S/2AsHO2.Pb/c2*2-1-3;/h2*(H,2,3);/q;;+2/p-2
JFOKPVUWYKONLQ-UHFFFAOYSA-L
As2O4Pb
421
421.7995
null
80.3
7
0
0
4
0
7
null
null
0
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
RHODIUM ACETATE
042204-14-8
168,478
rhodium(3+) triacetate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Rh+3]
InChI=1S/3C2H4O2.Rh/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
SVOOVMQUISJERI-UHFFFAOYSA-K
C6H9O6Rh
280.04
279.94541
null
120
25
0
0
6
0
13
null
null
1
0
0
0
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
SODIUM CARBONATE
000497-19-8
10,340
disodium;carbonate
C(=O)([O-])[O-].[Na+].[Na+]
InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
CDBYLPFSWZWCQE-UHFFFAOYSA-L
CNa2O3
105.988
105.964282
null
63.2
18
0
0
3
0
6
null
Decomposes on heating by CO2 loss
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
DIISOPROPANOLAMINE
000110-97-4
8,086
1-(2-hydroxypropylamino)propan-2-ol
CC(CNCC(C)O)O
InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3
LVTYICIALWPMFW-UHFFFAOYSA-N
C6H15NO2
133.19
133.110279
-0.8
52.5
60
0
3
3
4
9
259 °F (NTP, 1992)
480.2 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ADIPIC ACID
000124-04-9
196
hexanedioic acid
C(CCC(=O)O)CC(=O)O
InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
WNLRTRBMVRJNCN-UHFFFAOYSA-N
C6H10O4
146.14
146.057909
0.1
74.6
114
0
2
4
5
10
376 °F Combustible solid (USCG, 1999)
337.5 °C at 760 mm Hg: 265 °C at 100 mm Hg: 240.5 °C at 40 mm Hg: 222 °Cat 20 mm Hg: 205.5 °C at 10 mm Hg; 191 °C at 5 mm Hg; 159.5 °C at 1.0 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ARSENIC ACID (H3ASO4), COPPER(2+) SALT (2:3)
007778-41-8
26,065
tricopper diarsorate
[O-][As](=O)([O-])[O-].[O-][As](=O)([O-])[O-].[Cu+2].[Cu+2].[Cu+2]
InChI=1S/2AsH3O4.3Cu/c2*2-1(3,4)5;;;/h2*(H3,2,3,4,5);;;/q;;3*+2/p-6
RKYSWCFUYJGIQA-UHFFFAOYSA-H
As2Cu3O8
468.48
468.58949
null
173
36
0
0
8
0
13
null
null
0
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
N-METHYLDIETHANOLAMINE
000105-59-9
7,767
2-[2-hydroxyethyl(methyl)amino]ethanol
CN(CCO)CCO
InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3
CRVGTESFCCXCTH-UHFFFAOYSA-N
C5H13NO2
119.16
119.094629
-1.1
43.7
43
0
2
3
4
8
260 °F (NTP, 1992)
477 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
LAURYL ALCOHOL
000112-53-8
8,193
dodecan-1-ol
CCCCCCCCCCCCO
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
LQZZUXJYWNFBMV-UHFFFAOYSA-N
C12H26O
186.33
186.198365
5.1
20.2
81
0
1
1
10
13
260 °F (USCG, 1999)
498 °F at 760 mmHg (USCG, 1999)
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
(S)-HYDROPRENE: ETHYL (2E,4E,7S)-3,7,11-TRIMETHYL-2,4-DODECADIENOATE
065733-18-8
5,282,198
ethyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate
CCOC(=O)/C=C(\C)/C=C/C[C@@H](C)CCCC(C)C
InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1
FYQGBXGJFWXIPP-OJROSNHMSA-N
C17H30O2
266.4
266.22458
6.2
26.3
300
0
0
2
10
19
> 100 °C (> 212 °F)
282.3 °C at atmospheric pressure (97.2 kPa)
1
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
THIODIETHYLENE GLYCOL
000111-48-8
5,447
2-(2-hydroxyethylsulfanyl)ethanol
C(CSCCO)O
InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2
YODZTKMDCQEPHD-UHFFFAOYSA-N
C4H10O2S
122.19
122.040151
-0.6
65.8
28
0
2
3
4
7
113 °C (235 °F) - closed cup
282 °C
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
SODIUM METABORATE TETRAHYDRATE
010555-76-7
23,694,267
sodium;oxido(oxo)borane;tetrahydrate
B(=O)[O-].O.O.O.O.[Na+]
InChI=1S/BO2.Na.4H2O/c2-1-3;;;;;/h;;4*1H2/q-1;+1;;;;
JAKYJVJWXKRTSJ-UHFFFAOYSA-N
BH8NaO6
137.86
138.031162
null
44.1
13
0
4
6
0
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
BORIC ACID (HBO2), POTASSIUM SALT
013709-94-9
123,325
potassium oxido(oxo)borane
B(=O)[O-].[K+]
InChI=1S/BO2.K/c2-1-3;/q-1;+1
JVUYWILPYBCNNG-UHFFFAOYSA-N
BKO2
81.91
81.962841
null
40.1
13
0
0
2
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
FERRIC OXIDE
001309-37-1
518,696
oxo(oxoferriooxy)iron
O=[Fe]O[Fe]=O
InChI=1S/2Fe.3O
JEIPFZHSYJVQDO-UHFFFAOYSA-N
Fe2O3
159.69
159.854615
null
43.4
34
0
0
3
0
5
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
TIN METAL
007440-31-5
5,352,426
tin
[Sn]
InChI=1S/Sn
ATJFFYVFTNAWJD-UHFFFAOYSA-N
Sn
118.71
119.902203
null
0
0
0
0
0
0
1
null
4545 °F at 760 mmHg (NIOSH, 2024)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
FUMARIC ACID
000110-17-8
444,972
(E)-but-2-enedioic acid
C(=C/C(=O)O)\C(=O)O
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
VZCYOOQTPOCHFL-OWOJBTEDSA-N
C4H4O4
116.07
116.010959
-0.3
74.6
119
0
2
4
2
8
273 °C (open cup)
329 °F at 1.7 mmHg ; sublimes (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ZINC TELLURIDE
001315-11-3
3,362,486
tellanylidenezinc
[Zn]=[Te]
InChI=1S/Te.Zn
NSRBDSZKIKAZHT-UHFFFAOYSA-N
TeZn
193
193.835365
null
0
2
0
0
0
0
2
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
MERCURY METAL
007439-97-6
23,931
mercury
[Hg]
InChI=1S/Hg
QSHDDOUJBYECFT-UHFFFAOYSA-N
Hg
200.59
201.970644
null
0
0
0
0
0
0
1
null
675 °F at 760 mmHg (USCG, 1999)
1
0
1
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
STANNANE, DICHLORODIOCTYL-
003542-36-7
77,080
dichloro(dioctyl)stannane
CCCCCCCC[Sn](CCCCCCCC)(Cl)Cl
InChI=1S/2C8H17.2ClH.Sn/c2*1-3-5-7-8-6-4-2;;;/h2*1,3-8H2,2H3;2*1H;/q;;;;+2/p-2
SBOSGIJGEHWBKV-UHFFFAOYSA-L
C16H34Cl2Sn
416.1
416.105959
null
0
166
0
0
0
14
19
null
null
0
0
1
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
COBALT LITHIUM MANGANESE NICKEL OXIDE (POWDER)
346417-97-8
134,693,645
lithium;cobalt;manganese;oxonickel
[Li+].O=[Ni].[Mn].[Co]
InChI=1S/Co.Li.Mn.Ni.O/q;+1;;;
JITOJRMKSODIMK-UHFFFAOYSA-N
CoLiMnNiO+
195.5
194.817496
null
17.1
2
1
0
1
0
5
null
null
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
1
0
2-(2-ETHOXYETHOXY)ETHAN(OL-D)
037421-08-2
2,723,953
1-deuteriooxy-2-(2-ethoxyethoxy)ethane
[2H]OCCOCCOCC
InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3/i7D
XXJWXESWEXIICW-WHRKIXHSSA-N
C6H14O3
135.18
135.100571
-0.5
38.7
47
0
1
3
6
9
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
SULFURYL FLUORIDE
002699-79-8
17,607
sulfuryl difluoride
O=S(=O)(F)F
InChI=1S/F2O2S/c1-5(2,3)4
OBTWBSRJZRCYQV-UHFFFAOYSA-N
F2O2S
102.06
101.958707
0.7
42.5
85
0
0
4
0
5
null
-68 °F at 760 mmHg (NIOSH, 2024)
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
DIPHOSPHORIC ACID, LEAD(2+) SALT (1:2)
013453-66-2
61,611
bis(lead(2+));phosphonato phosphate
[O-]P(=O)([O-])OP(=O)([O-])[O-].[Pb+2].[Pb+2]
InChI=1S/H4O7P2.2Pb/c1-8(2,3)7-9(4,5)6;;/h(H2,1,2,3)(H2,4,5,6);;/q;2*+2/p-4
CDZXKKXSZAMHFU-UHFFFAOYSA-J
O7P2Pb2
590
589.86523
null
136
124
0
0
7
0
11
null
null
0
0
1
0
0
1
0
0
0
0
1
0
0
1
0
0
0
0
1
0
TELLURIC ACID
007803-68-1
62,686
null
O[Te](O)(O)(O)(O)O
InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H
FXADMRZICBQPQY-UHFFFAOYSA-N
H6O6Te
229.6
231.922661
null
121
62
0
6
6
0
7
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
DIBROMOMETHANE-D2
022117-86-8
11,137,644
dibromo(dideuterio)methane
[2H]C([2H])(Br)Br
InChI=1S/CH2Br2/c2-1-3/h1H2/i1D2
FJBFPHVGVWTDIP-DICFDUPASA-N
CH2Br2
175.85
175.86283
1.8
0
2
0
0
0
0
3
null
null
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
DIAMMONIUM EDETATE
020824-56-0
13,847,684
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.N.N
InChI=1S/C10H16N2O8.2H3N/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);2*1H3
KYQODXQIAJFKPH-UHFFFAOYSA-N
C10H22N4O8
326.3
326.143764
null
158
315
0
6
12
11
22
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
ETHANOL, 2-AMINO-, HYDROBROMIDE
023382-12-9
90,080
2-aminoethanol;hydrobromide
C(CO)N.Br
InChI=1S/C2H7NO.BrH/c3-1-2-4;/h4H,1-3H2;1H
IKJAVHKRVPYFOD-UHFFFAOYSA-N
C2H8BrNO
142
140.97893
null
46.3
10
0
3
2
1
5
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
NEONONANOIC ACID, ETHENYL ESTER
054423-67-5
94,568
ethenyl 6,6-dimethylheptanoate
CC(C)(C)CCCCC(=O)OC=C
InChI=1S/C11H20O2/c1-5-13-10(12)8-6-7-9-11(2,3)4/h5H,1,6-9H2,2-4H3
WBZPMFHFKXZDRZ-UHFFFAOYSA-N
C11H20O2
184.27
184.14633
3.7
26.3
165
0
0
2
7
13
null
null
0
0
1
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
HEXAFLUOROPROPENE
000116-15-4
8,302
1,1,2,3,3,3-hexafluoroprop-1-ene
C(=C(F)F)(C(F)(F)F)F
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9
HCDGVLDPFQMKDK-UHFFFAOYSA-N
C3F6
150.02
149.990419
1.9
0
126
0
0
6
0
9
null
-29.6 °C
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
DIMETHYLDITHIOCARBAMIC ACID, SODIUM SALT HYDRATE
000128-04-1
560,256
sodium N,N-dimethylcarbamodithioate
CN(C)C(=S)[S-].[Na+]
InChI=1S/C3H7NS2.Na/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1
VMSRVIHUFHQIAL-UHFFFAOYSA-M
C3H6NNaS2
143.21
142.983936
null
36.3
64
0
0
2
0
7
null
null
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
DIETHYLENETRIAMINEPENTAACETIC ACID PENTASODIUM SALT
000140-01-2
8,779
pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5
LQPLDXQVILYOOL-UHFFFAOYSA-I
C14H18N3Na5O10
503.26
503.048065
null
210
454
0
0
13
11
32
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
MOLYBDENUM(IV) SULFIDE
001317-33-5
14,823
bis(sulfanylidene)molybdenum
S=[Mo]=S
InChI=1S/Mo.2S
CWQXQMHSOZUFJS-UHFFFAOYSA-N
MoS2
160.1
161.849546
null
64.2
18
0
0
2
0
3
null
450 °C, sublimes
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0