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
CADAVERINE
000462-94-2
273
pentane-1,5-diamine
C(CCN)CCN
InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
VHRGRCVQAFMJIZ-UHFFFAOYSA-N
C5H14N2
102.18
102.115699
-0.6
52
25
0
2
2
4
7
62 °C (144 °F) - closed cup
179 °C
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PETROSELINIC ACID
000593-39-5
5,281,125
(Z)-octadec-6-enoic acid
CCCCCCCCCCC/C=C\CCCCC(=O)O
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
CNVZJPUDSLNTQU-SEYXRHQNSA-N
C18H34O2
282.5
282.25588
7.3
37.3
234
0
1
2
15
20
null
null
1
1
0
1
0
1
1
1
0
0
0
0
0
0
0
0
1
1
1
1
PHOSPHONIC ACID, (CHLOROMETHYL)-
002565-58-4
75,723
chloromethylphosphonic acid
C(P(=O)(O)O)Cl
InChI=1S/CH4ClO3P/c2-1-6(3,4)5/h1H2,(H2,3,4,5)
MOFCYHDQWIZKMY-UHFFFAOYSA-N
CH4ClO3P
130.47
129.958659
-0.9
57.5
74
0
2
3
1
6
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
OCTADECEN-1-AMINE, N,N-DIMETHYL-
028061-69-0
119,807
N,N-dimethyloctadec-17-en-1-amine
CN(C)CCCCCCCCCCCCCCCCC=C
InChI=1S/C20H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h4H,1,5-20H2,2-3H3
NABLCQIWURCHTP-UHFFFAOYSA-N
C20H41N
295.5
295.3239
8.6
3.2
198
0
0
1
17
21
null
null
1
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
CADMIUM ACETATE DIHYDRATE
005743-04-4
6,537,495
cadmium(2+);diacetate;dihydrate
CC(=O)[O-].CC(=O)[O-].O.O.[Cd+2]
InChI=1S/2C2H4O2.Cd.2H2O/c2*1-2(3)4;;;/h2*1H3,(H,3,4);;2*1H2/q;;+2;;/p-2
AUIZLSZEDUYGDE-UHFFFAOYSA-L
C4H10CdO6
266.53
267.951103
null
82.3
25
0
2
6
0
11
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
TETRAMETHYLAMMONIUM FLUORIDE TETRAHYDRATE
017787-40-5
2,723,808
tetramethylazanium;fluoride;tetrahydrate
C[N+](C)(C)C.O.O.O.O.[F-]
InChI=1S/C4H12N.FH.4H2O/c1-5(2,3)4;;;;;/h1-4H3;1H;4*1H2/q+1;;;;;/p-1
HQFTZNVQVRRDLN-UHFFFAOYSA-M
C4H20FNO4
165.2
165.137636
null
4
19
0
4
5
0
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHANEDIOIC ACID, DIPOTASSIUM SALT
000583-52-8
11,413
dipotassium;oxalate
C(=O)(C(=O)[O-])[O-].[K+].[K+]
InChI=1S/C2H2O4.2K/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2
IRXRGVFLQOSHOH-UHFFFAOYSA-L
C2K2O4
166.22
165.907072
null
80.3
60
0
0
4
0
8
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
BARIUM 2-ETHYLHEXANOATE
002457-01-4
102,821
barium(2+);bis(2-ethylhexanoate)
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2]
InChI=1S/2C8H16O2.Ba/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
VJFFDDQGMMQGTQ-UHFFFAOYSA-L
C16H30BaO4
423.7
424.119656
null
80.3
93
0
0
4
8
21
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
N1-(3-(TRIMETHOXYSILYL)PROPYL)DIETHYLENETRIAMINE
035141-30-1
118,771
N'-[2-(3-trimethoxysilylpropylamino)ethyl]ethane-1,2-diamine
CO[Si](CCCNCCNCCN)(OC)OC
InChI=1S/C10H27N3O3Si/c1-14-17(15-2,16-3)10-4-6-12-8-9-13-7-5-11/h12-13H,4-11H2,1-3H3
NHBRUUFBSBSTHM-UHFFFAOYSA-N
C10H27N3O3Si
265.43
265.182168
null
77.8
163
0
3
6
12
17
null
null
0
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
1H,1H,9H-HEXADECAFLUORO-1-NONANOL
000376-18-1
9,779
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-ol
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)O
InChI=1S/C9H4F16O/c10-2(11)4(14,15)6(18,19)8(22,23)9(24,25)7(20,21)5(16,17)3(12,13)1-26/h2,26H,1H2
MSXVQELLSMPBFD-UHFFFAOYSA-N
C9H4F16O
432.1
432.000665
5.1
20.2
508
0
1
17
8
26
null
null
0
0
1
1
0
1
0
1
0
0
0
0
0
1
0
0
1
0
1
1
BARIUM NEODECANOATE
055172-98-0
108,681
barium(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-].[Ba+2]
InChI=1S/2C10H20O2.Ba/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
ROSHGJWNZDDJFF-UHFFFAOYSA-L
C20H38BaO4
479.8
480.182257
null
80.3
158
0
0
4
6
25
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-HEXADECAFLUORO-1,10-DECANEDIOL
000754-96-1
2,733,404
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecane-1,10-diol
C(C(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI=1S/C10H6F16O2/c11-3(12,1-27)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2-28/h27-28H,1-2H2
NSKCTPBWPZPFHW-UHFFFAOYSA-N
C10H6F16O2
462.13
462.01123
4.2
40.5
518
0
2
18
9
28
null
null
0
0
1
1
0
1
1
1
0
0
0
0
0
1
0
0
1
0
1
1
PERFLUOROTETRADECANOIC ACID
000376-06-7
67,822
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoic acid
C(=O)(C(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)(F)F)O
InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)
RUDINRUXCKIXAJ-UHFFFAOYSA-N
C14HF27O2
714.11
713.95454
9
37.3
1,060
0
1
29
12
43
null
null
0
0
1
1
0
1
0
1
0
0
0
0
0
1
0
0
1
0
1
0
DIPHOSPHORIC ACID, BARIUM SALT (1:2)
013466-21-2
166,822
bis(barium(2+));phosphonato phosphate
[O-]P(=O)([O-])OP(=O)([O-])[O-].[Ba+2].[Ba+2]
InChI=1S/2Ba.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4
RCUAPGYXYWSYKO-UHFFFAOYSA-J
Ba2O7P2
448.6
449.72242
null
136
124
0
0
7
0
11
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
GUANIDINE, MONOHYDROBROMIDE
019244-98-5
71,282
guanidine;hydrobromide
C(=N)(N)N.Br
InChI=1S/CH5N3.BrH/c2-1(3)4;/h(H5,2,3,4);1H
VQNVZLDDLJBKNS-UHFFFAOYSA-N
CH6BrN3
139.98
138.97451
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
0
PALLADIUM, DIAMMINEDICHLORO-
014323-43-4
61,732
azane;dichloropalladium
N.N.Cl[Pd]Cl
InChI=1S/2ClH.2H3N.Pd/h2*1H;2*1H3;/q;;;;+2/p-2
WIEZTXFTOIBIOC-UHFFFAOYSA-L
Cl2H6N2Pd
211.38
209.89428
null
2
2
0
2
2
0
5
null
null
1
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
NICKEL DIFLUORIDE TETRAHYDRATE
013940-83-5
25,021,989
difluoronickel;tetrahydrate
O.O.O.O.F[Ni]F
InChI=1S/2FH.Ni.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2
HHPKUIWWHLVHQQ-UHFFFAOYSA-L
F2H8NiO4
168.75
167.974407
null
4
2
0
4
6
0
7
null
null
1
0
1
1
0
1
1
1
0
0
1
0
0
1
1
0
1
1
1
0
LEAD SULFIDE
001314-87-0
9,794,739
lead(2+) sulfide
[S-2].[Pb+2]
InChI=1S/Pb.S/q+2;-2
FILXVLQXZYXBSJ-UHFFFAOYSA-N
PbS
239
239.94872
null
1
0
0
0
1
0
2
null
1281 °C (sublimes)
1
0
1
1
0
1
1
0
0
0
0
0
0
1
0
0
0
0
1
0
N,N,N',N',N''-PENTAMETHYLDIETHYLENETRIAMINE
003030-47-5
18,196
N'-[2-(dimethylamino)ethyl]-N,N,N'-trimethylethane-1,2-diamine
CN(C)CCN(C)CCN(C)C
InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3
UKODFQOELJFMII-UHFFFAOYSA-N
C9H23N3
173.3
173.189198
0.3
9.7
89
0
0
3
6
12
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
POLY(ETHYLENE GLYCOL) BIS(3-AMINOPROPYL) TERMINATED
034901-14-9
76,342
3-[2-(3-aminopropoxy)ethoxy]propan-1-amine
C(CN)COCCOCCCN
InChI=1S/C8H20N2O2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-10H2
POTQBGGWSWSMCX-UHFFFAOYSA-N
C8H20N2O2
176.26
176.152478
-1.2
70.5
71
0
2
4
9
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHACRYLIC ACID
000079-41-4
4,093
2-methylprop-2-enoic acid
CC(=C)C(=O)O
InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)
CERQOIWHTDAKMF-UHFFFAOYSA-N
C4H6O2
86.09
86.036779
0.9
37.3
83
0
1
2
1
6
170 °F (NTP, 1992)
325 °F at 760 mmHg (NTP, 1992)
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2,2'-OXYBIS (N,N-DIMETHYLETHYLAMINE)
003033-62-3
18,204
2-[2-(dimethylamino)ethoxy]-N,N-dimethylethanamine
CN(C)CCOCCN(C)C
InChI=1S/C8H20N2O/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3
GTEXIOINCJRBIO-UHFFFAOYSA-N
C8H20N2O
160.26
160.157563
0.2
15.7
74
0
0
3
6
11
79.4 °C (Open cup)
372 °F at 760 mmHg (NIOSH, 2024)
0
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
DIPROPYLENE GLYCOL METHYL ETHER ACETATE
088917-22-0
9,815,489
1-(1-methoxypropan-2-yloxy)propan-2-yl acetate
CC(COC)OCC(C)OC(=O)C
InChI=1S/C9H18O4/c1-7(5-11-4)12-6-8(2)13-9(3)10/h7-8H,5-6H2,1-4H3
LAVARTIQQDZFNT-UHFFFAOYSA-N
C9H18O4
190.24
190.120509
0.7
44.8
147
0
0
4
7
13
86 °C
209 °C
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-CHLORO-1-NITROPROPANE
000600-25-9
11,750
1-chloro-1-nitropropane
CCC([N+](=O)[O-])Cl
InChI=1S/C3H6ClNO2/c1-2-3(4)5(6)7/h3H,2H2,1H3
XEKUXTMJEFPWCG-UHFFFAOYSA-N
C3H6ClNO2
123.54
123.008706
1.6
45.8
69
0
0
2
1
7
144 °F (NTP, 1992)
286 to 289 °F at 760 mmHg (NTP, 1992)
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2-PROPENOIC ACID, 2-ETHOXYETHYL ESTER
000106-74-1
7,827
2-ethoxyethyl prop-2-enoate
CCOCCOC(=O)C=C
InChI=1S/C7H12O3/c1-3-7(8)10-6-5-9-4-2/h3H,1,4-6H2,2H3
FWWXYLGCHHIKNY-UHFFFAOYSA-N
C7H12O3
144.17
144.078644
0.7
35.5
109
0
0
3
6
10
66 °C
174 °C
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM HYDROXIDE
001310-58-3
14,797
potassium hydroxide
[OH-].[K+]
InChI=1S/K.H2O/h;1H2/q+1;/p-1
KWYUFKZDYYNOTN-UHFFFAOYSA-M
HKO
56.106
55.966446
null
1
2
0
1
1
0
2
null
greater than 266 °F at 760 mmHg (USCG, 1999)
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
CUPRIC SULFATE, PENTAHYDRATE
007758-99-8
24,463
copper;sulfate;pentahydrate
O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2]
InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2
JZCCFEFSEZPSOG-UHFFFAOYSA-L
CuH10O9S
249.69
248.93415
null
93.6
62
0
5
9
0
11
null
1207 °F at 760 mmHg (decomposes) (NTP, 1992)
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
PHOSPHORUS PENTACHLORIDE
010026-13-8
24,819
pentachloro-lambda5-phosphane
P(Cl)(Cl)(Cl)(Cl)Cl
InChI=1S/Cl5P/c1-6(2,3,4)5
UHZYTMXLRWXGPK-UHFFFAOYSA-N
Cl5P
208.2
207.815075
3.9
0
37
0
0
0
0
6
null
320 °F at 760 mmHg (EPA, 1998)
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
MERCURY CHLORIDE
010112-91-1
24,956
chloromercury
Cl[Hg].Cl[Hg]
InChI=1S/2ClH.2Hg/h2*1H;;/q;;2*+1/p-2
ZOMNIUBKTOKEHS-UHFFFAOYSA-L
Cl2Hg2
472.09
471.876676
null
0
4
0
0
0
0
4
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIFLUOROMETHANESULFONAMIDE
000421-85-2
79,001
trifluoromethanesulfonamide
C(F)(F)(F)S(=O)(=O)N
InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
KAKQVSNHTBLJCH-UHFFFAOYSA-N
CH2F3NO2S
149.09
148.975834
0.1
68.5
161
0
1
6
0
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BUTYNEDIAMIDE
000543-21-5
10,971
but-2-ynediamide
C(#CC(=O)N)C(=O)N
InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)
JBTGHKUTYAMZEZ-UHFFFAOYSA-N
C4H4N2O2
112.09
112.027277
-1.2
86.2
165
0
2
2
0
8
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ACETIC ACID, MERCAPTO-, CALCIUM SALT (2:1)
000814-71-1
13,141
calcium bis(2-sulfanylacetate)
C(C(=O)[O-])S.C(C(=O)[O-])S.[Ca+2]
InChI=1S/2C2H4O2S.Ca/c2*3-2(4)1-5;/h2*5H,1H2,(H,3,4);/q;;+2/p-2
CNYFJCCVJNARLE-UHFFFAOYSA-L
C4H6CaO4S2
222.3
221.933342
null
82.3
37
0
2
6
0
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXANOIC ACID, TRIMETHYL-, 2-PROPENYL ESTER
068132-80-9
109,507
prop-2-enyl 5,5-dimethylheptanoate
CCC(C)(C)CCCC(=O)OCC=C
InChI=1S/C12H22O2/c1-5-10-14-11(13)8-7-9-12(3,4)6-2/h5H,1,6-10H2,2-4H3
DMPNGAXZQQAONL-UHFFFAOYSA-N
C12H22O2
198.3
198.16198
3.9
26.3
183
0
0
2
8
14
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
CADMIUM SULFIDE
001306-23-6
14,783
sulfanylidenecadmium
S=[Cd]
InChI=1S/Cd.S
CJOBVZJTOIVNNF-UHFFFAOYSA-N
CdS
144.48
145.875436
null
32.1
2
0
0
1
0
2
null
null
0
0
0
1
0
1
1
0
0
0
1
0
0
1
0
0
0
0
1
0
GLUFOSINATE AMMONIUM
077182-82-2
53,597
azanium 2-amino-4-[hydroxy(methyl)phosphoryl]butanoate
CP(=O)(CCC(C(=O)[O-])N)O.[NH4+]
InChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3
ZBMRKNMTMPPMMK-UHFFFAOYSA-N
C5H15N2O4P
198.16
198.076944
null
104
187
0
3
5
3
12
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
1,1,2-TRICHLOROETHANE
000079-00-5
6,574
1,1,2-trichloroethane
C(C(Cl)Cl)Cl
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2
UBOXGVDOUJQMTN-UHFFFAOYSA-N
C2H3Cl3
133.4
131.930033
1.9
0
18
0
0
0
1
5
null
235 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
FERRIC AMMONIUM OXALATE
014221-47-7
26,580
triazanium;iron(3+);oxalate
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].[NH4+].[Fe+3]
InChI=1S/3C2H2O4.Fe.3H3N/c3*3-1(4)2(5)6;;;;/h3*(H,3,4)(H,5,6);;3*1H3/q;;;+3;;;/p-3
UEUDBBQFZIMOQJ-UHFFFAOYSA-K
C6H12FeN3O12
374.02
373.977033
null
244
60
0
3
12
0
22
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
NICKEL CARBONATE
003333-67-3
18,746
nickel(2+) carbonate
C(=O)([O-])[O-].[Ni+2]
InChI=1S/CH2O3.Ni/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
ZULUUIKRFGGGTL-UHFFFAOYSA-L
CNiO3
118.702
117.920086
null
63.2
18
0
0
3
0
5
null
null
1
0
1
1
0
1
1
0
0
0
1
0
0
1
1
0
1
1
1
0
AMMONIUM NICKEL SULFATE HEXAHYDRATE
015699-18-0
27,455
diazanium;nickel(2+);disulfate
[NH4+].[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ni+2]
InChI=1S/2H3N.Ni.2H2O4S/c;;;2*1-5(2,3)4/h2*1H3;;2*(H2,1,2,3,4)/q;;+2;;/p-2
DAPUDVOJPZKTSI-UHFFFAOYSA-L
H8N2NiO8S2
286.9
285.907549
null
179
62
0
2
8
0
13
null
null
1
0
1
1
0
1
1
0
0
0
1
0
0
1
1
0
0
1
1
0
2-CHLOROETHYLPHOSPHONIC ACID
016672-87-0
27,982
2-chloroethylphosphonic acid
C(CCl)P(=O)(O)O
InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)
UDPGUMQDCGORJQ-UHFFFAOYSA-N
C2H6ClO3P
144.49
143.974309
-1
57.5
86
0
2
3
2
7
null
265 °C (decomposes)
0
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
BIS[CARBONATO(2-)]DIHYDROXYTRILEAD
001319-46-6
14,834
tris(lead(2+));dicarbonate;dihydroxide
C(=O)([O-])[O-].C(=O)([O-])[O-].[OH-].[OH-].[Pb+2].[Pb+2].[Pb+2]
InChI=1S/2CH2O3.2H2O.3Pb/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);2*1H2;;;/q;;;;3*+2/p-6
RYZCLUQMCYZBJQ-UHFFFAOYSA-H
C2H2O8Pb3
780
775.90274
null
128
18
0
2
8
0
13
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
AMMATE
007773-06-0
24,482
azanium sulfamate
[NH4+].NS(=O)(=O)[O-]
InChI=1S/H3NO3S.H3N/c1-5(2,3)4;/h(H3,1,2,3,4);1H3
GEHMBYLTCISYNY-UHFFFAOYSA-N
H6N2O3S
114.13
114.009913
null
92.6
79
0
2
4
0
6
null
Decomposes above 392.0 °F (USCG, 1999)
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2-AMINO-1-BUTANOL
000096-20-8
22,129
2-aminobutan-1-ol
CCC(CO)N
InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3
JCBPETKZIGVZRE-UHFFFAOYSA-N
C4H11NO
89.14
89.084064
-0.4
46.3
30
0
2
2
2
6
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
PERFLUOROBUTANESULFONIC ACID
000375-73-5
67,815
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F
InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
JGTNAGYHADQMCM-UHFFFAOYSA-N
C4HF9O3S
300.1
299.950269
2.3
62.8
387
0
1
12
3
17
null
210-212 °C
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
HEPTADECAFLUORONONANOIC ACID
000375-95-1
67,821
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
C(=O)(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)O
InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)
UZUFPBIDKMEQEQ-UHFFFAOYSA-N
C9HF17O2
464.08
463.970508
5.6
37.3
615
0
1
19
7
28
null
null
0
0
1
1
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
0
SODIUM PHOSPHOTUNGSTATE
051312-42-6
16,210,998
trisodium;dodecakis(trioxotungsten);phosphate
[O-]P(=O)([O-])[O-].O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.[Na+].[Na+].[Na+]
InChI=1S/3Na.H3O4P.36O.12W/c;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-3
JBCCVVLECRSHNJ-UHFFFAOYSA-K
Na3O40PW12
2,946
2,945.15155
null
701
98
0
0
40
0
56
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
THIONYL CHLORIDE
007719-09-7
24,386
thionyl dichloride
O=S(Cl)Cl
InChI=1S/Cl2OS/c1-4(2)3
FYSNRJHAOHDILO-UHFFFAOYSA-N
Cl2OS
118.97
117.904691
1.5
36.3
29
0
0
2
0
4
null
169 °F at 760 mmHg (NIOSH, 2024)
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
CHROMIUM(III) CHLORIDE
010025-73-7
24,808
trichlorochromium
Cl[Cr](Cl)Cl
InChI=1S/3ClH.Cr/h3*1H;/q;;;+3/p-3
QSWDMMVNRMROPK-UHFFFAOYSA-K
Cl3Cr
158.35
156.847063
null
0
8
0
0
0
0
4
null
Dissociates above 1300C (EPA, 1998)
0
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
POTASSIUM ZINC CHROMATE (CRVI)
011103-86-9
25,466
potassium;dizinc;bis(dioxido(dioxo)chromium);hydroxide
[OH-].[O-][Cr](=O)(=O)[O-].[O-][Cr](=O)(=O)[O-].[K+].[Zn+2].[Zn+2]
InChI=1S/2Cr.K.H2O.8O.2Zn/h;;;1H2;;;;;;;;;;/q;;+1;;;;;;4*-1;2*+2/p-1
GQKCRUJOPUHISR-UHFFFAOYSA-M
Cr2HKO9Zn2
418.9
417.66195
null
162
62
0
1
9
0
14
null
null
1
0
1
1
0
1
1
0
0
0
1
0
0
1
0
0
0
1
0
1
MALATHION
000121-75-5
4,004
diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
JXSJBGJIGXNWCI-UHFFFAOYSA-N
C10H19O6PS2
330.4
330.036068
2.4
128
341
0
0
8
11
19
greater than 325 °F (NTP, 1992)
313 to 315 °F at 0.7 mmHg (decomposes) (NTP, 1992)
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
UNDECAFLUOROHEXANOIC ACID AMMONIUM SALT
021615-47-4
88,971
azane;2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoic acid
C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O.N
InChI=1S/C6HF11O2.H3N/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17;/h(H,18,19);1H3
OWCNWICUDXNCTI-UHFFFAOYSA-N
C6H4F11NO2
331.08
331.006638
null
38.3
368
0
2
14
4
20
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
TETRAETHYLAMMONIUM CHLORIDE
000056-34-8
5,946
tetraethylazanium chloride
CC[N+](CC)(CC)CC.[Cl-]
InChI=1S/C8H20N.ClH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1
YMBCJWGVCUEGHA-UHFFFAOYSA-M
C8H20ClN
165.7
165.128427
null
0
47
0
0
1
4
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
VANADIUM BORIDE
012007-37-3
82,883
boranylidynevanadium
B#[V]
InChI=1S/B.V
AUVPWTYQZMLSKY-UHFFFAOYSA-N
BV
61.76
61.953263
null
0
10
0
0
0
0
2
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CADMIUM BROMIDE
007789-42-6
9,816,930
cadmium(2+) dibromide
[Br-].[Br-].[Cd+2]
InChI=1S/2BrH.Cd/h2*1H;/q;;+2/p-2
KPWJBEFBFLRCLH-UHFFFAOYSA-L
Br2Cd
272.22
273.73799
null
0
0
0
0
2
0
3
null
863 °C
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
ACETIC ACID, CADMIUM SALT
000543-90-8
10,986
cadmium(2+) diacetate
CC(=O)[O-].CC(=O)[O-].[Cd+2]
InChI=1S/2C2H4O2.Cd/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
LHQLJMJLROMYRN-UHFFFAOYSA-L
C4H6CdO4
230.5
231.929974
null
80.3
25
0
0
4
0
9
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
CADMIUM CARBONATE
000513-78-0
10,564
cadmium(2+) carbonate
C(=O)([O-])[O-].[Cd+2]
InChI=1S/CH2O3.Cd/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
GKDXQAKPHKQZSC-UHFFFAOYSA-L
CCdO3
172.42
173.888109
null
63.2
18
0
0
3
0
5
null
null
1
1
1
1
0
1
1
0
0
0
1
0
0
0
0
0
0
0
1
0
LEAD OXIDE
001335-25-7
159,385
lead(2+);oxygen(2-)
[O-2].[Pb+2]
InChI=1S/O.Pb/q-2;+2
HTUMBQDCCIXGCV-UHFFFAOYSA-N
OPb
223
223.97157
null
1
0
0
0
1
0
2
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
THIOACETAMIDE
000062-55-5
2,723,949
ethanethioamide
CC(=S)N
InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)
YUKQRDCYNOVPGJ-UHFFFAOYSA-N
C2H5NS
75.14
75.01427
-0.3
58.1
33
0
1
1
0
4
null
null
0
0
0
1
0
1
1
1
0
0
0
0
0
0
0
0
1
0
0
0
LEAD CARBONATE
000598-63-0
11,727
lead(2+) carbonate
C(=O)([O-])[O-].[Pb+2]
InChI=1S/CH2O3.Pb/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
MFEVGQHCNVXMER-UHFFFAOYSA-L
CO3Pb
267
267.9614
null
63.2
18
0
0
3
0
5
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
Cerium Tris(2-ethylhexanoate)
056797-01-4
62,122
cerium(3+);tris(2-ethylhexanoate)
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ce+3]
InChI=1S/3C8H16O2.Ce/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
GGVUYAXGAOIFIC-UHFFFAOYSA-K
C24H45CeO6
569.7
569.22706
null
120
93
0
0
6
12
31
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
1
0
0
1
0
0
1
POTASSIUM HEXAHYDROXOANTIMONATE
012208-13-8
25,524
potassium;antimony(3+);hexahydroxide
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[K+].[Sb+3]
InChI=1S/K.6H2O.Sb/h;6*1H2;/q+1;;;;;;;+3/p-6
IDVSLFDKDQVCAP-UHFFFAOYSA-H
H6KO6Sb-2
262.9
261.88396
null
6
0
-2
6
6
0
8
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
BORON METAL (POWDER)
007440-42-8
5,462,311
boron
[B]
InChI=1S/B
ZOXJGFHDIHLPTG-UHFFFAOYSA-N
B
10.81
11.009305
null
0
0
0
0
0
0
1
null
4,000 °C
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
STIBINE, CHLOROOXO-
007791-08-4
9,793,982
antimony(3+);oxygen(2-);chloride
[O-2].[Cl-].[Sb+3]
InChI=1S/ClH.O.Sb/h1H;;/q;-2;+3/p-1
LIRSFCJKZQBJRK-UHFFFAOYSA-M
ClOSb
173.21
171.86758
null
1
0
0
0
2
0
3
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
HEXADECANOIC ACID, 2-SULFO-, 1-METHYL ESTER, SODIUM SALT
004016-24-4
23,695,543
sodium 1-methoxy-1-oxohexadecane-2-sulfonate
CCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+]
InChI=1S/C17H34O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17(18)22-2)23(19,20)21;/h16H,3-15H2,1-2H3,(H,19,20,21);/q;+1/p-1
HXWNOTVHFBYTKF-UHFFFAOYSA-M
C17H33NaO5S
372.5
372.19464
null
91.9
392
0
0
5
16
24
null
null
1
0
0
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
TRIBUTYL PHOSPHATE
000126-73-8
31,357
tributyl phosphate
CCCCOP(=O)(OCCCC)OCCCC
InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
STCOOQWBFONSKY-UHFFFAOYSA-N
C12H27O4P
266.31
266.164696
2.9
44.8
175
0
0
4
12
17
295 °F (NTP, 1992)
552 °F at 760 mmHg (NTP, 1992)
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
N-PENTADECANE
000629-62-9
12,391
pentadecane
CCCCCCCCCCCCCCC
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
YCOZIPAWZNQLMR-UHFFFAOYSA-N
C15H32
212.41
212.250401
7.7
0
84
0
0
0
12
15
null
519.13 °F at 760 mmHg (NTP, 1992)
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CIS-4,7,10,13,16,19-DOCOSAHEXAENOIC ACID METHYL ESTER
000301-01-9
5,352,978
methyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC
InChI=1S/C23H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-22H2,1-2H3/b5-4+,8-7+,11-10+,14-13+,17-16+,20-19+
VCDLWFYODNTQOT-DMGWNJAXSA-N
C23H34O2
342.5
342.25588
6.5
26.3
476
0
0
2
15
25
null
null
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
1,6-DICHLOROHEXANE
002163-00-0
16,551
1,6-dichlorohexane
C(CCCCl)CCCl
InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2
OVISMSJCKCDOPU-UHFFFAOYSA-N
C6H12Cl2
155.06
154.031606
2.8
0
31
0
0
0
5
8
165 °F (USCG, 1999)
null
0
0
0
0
1
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
3-METHYLHEPTADECANE
null
94,321
3-methylheptadecane
CCCCCCCCCCCCCCC(C)CC
InChI=1S/C18H38/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h18H,4-17H2,1-3H3
HPDKJRSKBCPMIY-UHFFFAOYSA-N
C18H38
254.5
254.297351
9.7
0
139
0
0
0
14
18
null
null
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
DODECANE
000112-40-3
8,182
dodecane
CCCCCCCCCCCC
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
SNRUBQQJIBEYMU-UHFFFAOYSA-N
C12H26
170.33
170.203451
6.1
0
56
0
0
0
9
12
165 °F (NTP, 1992)
421.3 °F at 760 mmHg (NTP, 1992)
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1-CHLOROOCTANE
000111-85-3
8,142
1-chlorooctane
CCCCCCCCCl
InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
CNDHHGUSRIZDSL-UHFFFAOYSA-N
C8H17Cl
148.67
148.101878
4.7
0
43
0
0
0
6
9
70 °C
181.5 °C @ 760 MM HG
1
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
BUTANOIC ACID, 3-METHYL-, ANHYDRIDE
001468-39-9
73,847
3-methylbutanoyl 3-methylbutanoate
CC(C)CC(=O)OC(=O)CC(C)C
InChI=1S/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H3
FREZLSIGWNCSOQ-UHFFFAOYSA-N
C10H18O3
186.25
186.125594
2.4
43.4
163
0
0
3
6
13
null
null
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2-PENTANONE, 3-ETHYL-
006137-03-7
80,224
3-ethylpentan-2-one
CCC(CC)C(=O)C
InChI=1S/C7H14O/c1-4-7(5-2)6(3)8/h7H,4-5H2,1-3H3
GSNKRSKIWFBWEG-UHFFFAOYSA-N
C7H14O
114.19
114.104465
1.7
17.1
72
0
0
1
3
8
null
null
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
2-PROPENOIC ACID, 2-BUTOXYETHYL ESTER
007251-90-3
23,688
2-butoxyethyl prop-2-enoate
CCCCOCCOC(=O)C=C
InChI=1S/C9H16O3/c1-3-5-6-11-7-8-12-9(10)4-2/h4H,2-3,5-8H2,1H3
PTJDGKYFJYEAOK-UHFFFAOYSA-N
C9H16O3
172.22
172.109944
1.8
35.5
132
0
0
3
8
12
null
null
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
8-OXA-3,5-DITHIA-4-STANNADOCOSANOIC ACID, 4,4-DIBUTYL-7-OXO-, TETRADECYL ESTER
083833-21-0
9,577,816
tetradecyl 2-[dibutyl-(2-oxo-2-tetradecoxyethyl)sulfanylstannyl]sulfanylacetate
CCCCCCCCCCCCCCOC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OCCCCCCCCCCCCCC
InChI=1S/2C16H32O2S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15-19;2*1-3-4-2;/h2*19H,2-15H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2
JVVULFHXDXRODO-UHFFFAOYSA-L
C40H80O4S2Sn
807.9
808.452006
null
103
623
0
0
6
40
47
null
null
0
1
1
0
0
0
0
0
0
0
1
0
0
1
0
0
1
1
1
0
TRIETHYLBORANE-1,3-DIAMINOPROPANE COMPLEX
148861-07-8
56,845,282
propane-1,3-diamine;triethylborane
B(CC)(CC)CC.C(CN)CN
InChI=1S/C6H15B.C3H10N2/c1-4-7(5-2)6-3;4-2-1-3-5/h4-6H2,1-3H3;1-5H2
IJUCBZFJEAVADL-UHFFFAOYSA-N
C9H25BN2
172.12
172.211079
null
52
38
0
2
2
5
12
null
null
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
FOSAMINE AMMONIUM
025954-13-6
33,256
azanium carbamoyl(ethoxy)phosphinate
CCOP(=O)(C(=O)N)[O-].[NH4+]
InChI=1S/C3H8NO4P.H3N/c1-2-8-9(6,7)3(4)5;/h2H2,1H3,(H2,4,5)(H,6,7);1H3
OTSAMNSACVKIOJ-UHFFFAOYSA-N
C3H11N2O4P
170.1
170.045644
null
93.5
148
0
2
4
3
10
null
null
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
SODIUM CALCIUM HYDRATE
008006-28-8
66,545,795
sodium;oxocalcium;hydroxide
[OH-].O=[Ca].[Na+]
InChI=1S/Ca.Na.H2O.O/h;;1H2;/q;+1;;/p-1
HUAUNKAZQWMVFY-UHFFFAOYSA-M
CaHNaO2
96.07
95.950014
null
18.1
4
0
1
2
0
4
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
POTASSIUM BISULFATE
007646-93-7
516,920
potassium hydrogen sulfate
OS(=O)(=O)[O-].[K+]
InChI=1S/K.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1
CHKVPAROMQMJNQ-UHFFFAOYSA-M
HKO4S
136.17
135.923261
null
85.8
93
0
1
4
0
6
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
3-IODOPROPIONIC ACID
000141-76-4
8,856
3-iodopropanoic acid
C(CI)C(=O)O
InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
KMRNTNDWADEIIX-UHFFFAOYSA-N
C3H5IO2
199.97
199.93343
1
37.3
52
0
1
2
2
6
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
PYRUVIC ACID
000127-17-3
1,060
2-oxopropanoic acid
CC(=O)C(=O)O
InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
LCTONWCANYUPML-UHFFFAOYSA-N
C3H4O3
88.06
88.016044
-0.3
54.4
84
0
1
3
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
OXALACETIC ACID
000328-42-7
970
2-oxobutanedioic acid
C(C(=O)C(=O)O)C(=O)O
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
KHPXUQMNIQBQEV-UHFFFAOYSA-N
C4H4O5
132.07
132.005873
-0.6
91.7
158
0
2
5
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SPERMIDINE
000124-20-9
1,102
N'-(3-aminopropyl)butane-1,4-diamine
C(CCNCCCN)CN
InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
ATHGHQPFGPMSJY-UHFFFAOYSA-N
C7H19N3
145.25
145.157898
-1
64.1
56
0
3
3
7
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PENTAFLUOROPROPIONIC ACID
000422-64-0
62,356
2,2,3,3,3-pentafluoropropanoic acid
C(=O)(C(C(F)(F)F)(F)F)O
InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
LRMSQVBRUNSOJL-UHFFFAOYSA-N
C3HF5O2
164.03
163.98967
1.6
37.3
147
0
1
7
1
10
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
AMINOMETHANESULFONIC ACID
013881-91-9
83,791
aminomethanesulfonic acid
C(N)S(=O)(=O)O
InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)
OBESRABRARNZJB-UHFFFAOYSA-N
CH5NO3S
111.12
110.999014
-4
88.8
107
0
2
4
1
6
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
CERIUM(IV) SULFATE
013590-82-4
159,684
cerium(4+) disulfate
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ce+4]
InChI=1S/Ce.2H2O4S/c;2*1-5(2,3)4/h;2*(H2,1,2,3,4)/q+4;;/p-4
VZDYWEUILIUIDF-UHFFFAOYSA-J
CeO8S2
332.25
331.80891
null
177
62
0
0
8
0
11
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
CESIUM OXIDE
020281-00-9
88,456
dicesium;hydroxide
[OH-].[Cs+].[Cs+]
InChI=1S/2Cs.H2O/h;;1H2/q2*+1;/p-1
AKUNKIJLSDQFLS-UHFFFAOYSA-M
Cs2HO+
282.818
282.813644
null
1
2
1
1
1
0
3
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
POTASSIUM TRIMETHYLSILANOLATE
010519-96-7
23,668,039
potassium trimethyl(oxido)silane
C[Si](C)(C)[O-].[K+]
InChI=1S/C3H9OSi.K/c1-5(2,3)4;/h1-3H3;/q-1;+1
LBKJNHPKYFYCLL-UHFFFAOYSA-N
C3H9KOSi
128.29
128.005973
null
23.1
32
0
0
1
0
6
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
CAPROIC ANHYDRIDE
002051-49-2
74,918
hexanoyl hexanoate
CCCCCC(=O)OC(=O)CCCCC
InChI=1S/C12H22O3/c1-3-5-7-9-11(13)15-12(14)10-8-6-4-2/h3-10H2,1-2H3
PKHMTIRCAFTBDS-UHFFFAOYSA-N
C12H22O3
214.3
214.156895
3.7
43.4
167
0
0
3
10
15
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
OLEOYL CHLORIDE
000112-77-6
5,364,783
(Z)-octadec-9-enoyl chloride
CCCCCCCC/C=C\CCCCCCCC(=O)Cl
InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3/b10-9-
MLQBTMWHIOYKKC-KTKRTIGZSA-N
C18H33ClO
300.9
300.221993
8.3
17.1
236
0
0
1
15
20
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
BISMUTH(III) IODIDE
007787-64-6
111,042
triiodobismuthane
I[Bi](I)I
InChI=1S/Bi.3HI/h;3*1H/q+3;;;/p-3
KOECRLKKXSXCPB-UHFFFAOYSA-K
BiI3
589.6938
589.6938
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
ADIPOYL CHLORIDE
000111-50-2
61,034
hexanedioyl dichloride
C(CCC(=O)Cl)CC(=O)Cl
InChI=1S/C6H8Cl2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2
PWAXUOGZOSVGBO-UHFFFAOYSA-N
C6H8Cl2O2
183.03
181.990135
2
34.1
118
0
0
2
5
10
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
CHLORODIMETHYLOCTADECYLSILANE
018643-08-8
87,738
chloro-dimethyl-octadecylsilane
CCCCCCCCCCCCCCCCCC[Si](C)(C)Cl
InChI=1S/C20H43ClSi/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2,3)21/h4-20H2,1-3H3
GZGREZWGCWVAEE-UHFFFAOYSA-N
C20H43ClSi
347.1
346.282256
null
0
216
0
0
0
17
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TRIPHOSGENE
032315-10-9
94,429
bis(trichloromethyl) carbonate
C(=O)(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChI=1S/C3Cl6O3/c4-2(5,6)11-1(10)12-3(7,8)9
UCPYLLCMEDAXFR-UHFFFAOYSA-N
C3Cl6O3
296.7
295.79491
4.4
35.5
150
0
0
3
2
12
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
SILVER HEXAFLUOROPHOSPHATE
026042-63-7
168,464
silver hexafluorophosphate
F[P-](F)(F)(F)(F)F.[Ag+]
InChI=1S/Ag.F6P/c;1-7(2,3,4,5)6/q+1;-1
SCQBROMTFBBDHF-UHFFFAOYSA-N
AgF6P
252.832
251.86927
null
0
62
0
0
7
0
8
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1H,1H,2H,2H-PERFLUORODECYLTRIETHOXYSILANE
101947-16-4
145,374
triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)silane
CCO[Si](CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC)OCC
InChI=1S/C16H19F17O3Si/c1-4-34-37(35-5-2,36-6-3)8-7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4-8H2,1-3H3
MLXDKRSDUJLNAB-UHFFFAOYSA-N
C16H19F17O3Si
610.38
610.0832
null
27.7
736
0
0
20
15
37
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
POTASSIUM OXIDE
012136-45-7
9,989,219
dipotassium;oxygen(2-)
[O-2].[K+].[K+]
InChI=1S/2K.O/q2*+1;-2
CHWRSCGUEQEHOH-UHFFFAOYSA-N
K2O
94.196
93.922328
null
1
0
0
0
1
0
3
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
OCTYLTRICHLOROSILANE
005283-66-9
21,354
trichloro(octyl)silane
CCCCCCCC[Si](Cl)(Cl)Cl
InChI=1S/C8H17Cl3Si/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3
RCHUVCPBWWSUMC-UHFFFAOYSA-N
C8H17Cl3Si
247.7
246.01651
null
0
101
0
0
0
6
12
null
232 °C
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
TRIFLUOROACETIC ACID-D
000599-00-8
71,502
deuterio 2,2,2-trifluoroacetate
[2H]OC(=O)C(F)(F)F
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/i/hD
DTQVDTLACAAQTR-DYCDLGHISA-N
C2HF3O2
115.03
114.999141
0.9
37.3
83
0
1
5
0
7
null
null
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
L-GLUTAMIC ACID HYDROCHLORIDE
000138-15-8
2,723,891
(2S)-2-aminopentanedioic acid;hydrochloride
C(CC(=O)O)[C@@H](C(=O)O)N.Cl
InChI=1S/C5H9NO4.ClH/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H/t3-;/m0./s1
RPAJSBKBKSSMLJ-DFWYDOINSA-N
C5H10ClNO4
183.59
183.029836
null
101
145
0
4
5
4
11
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0