Datasets:
Anonymous-07
/
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
STEAROYL CHLORIDE
000112-76-5
8,212
octadecanoyl chloride
CCCCCCCCCCCCCCCCCC(=O)Cl
InChI=1S/C18H35ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3
WTBAHSZERDXKKZ-UHFFFAOYSA-N
C18H35ClO
302.9
302.237643
8.4
17.1
204
0
0
1
16
20
null
215 °C @ 15 MM HG
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
1
0
0
Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-
066376-36-1
2,088
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
OGSPWJRAVKPPFI-UHFFFAOYSA-N
C4H13NO7P2
249.1
249.016726
-6.5
161
257
0
6
8
5
14
null
null
0
0
0
1
0
0
0
1
0
0
0
1
0
1
0
0
1
0
0
1
TIN(II) FLUORIDE
007783-47-3
24,550
difluorotin
F[Sn]F
InChI=1S/2FH.Sn/h2*1H;/q;;+2/p-2
ANOBYBYXJXCGBS-UHFFFAOYSA-L
F2Sn
156.71
157.899009
null
0
2
0
0
2
0
3
null
1052 °F at 760 mmHg (USCG, 1999)
0
0
0
1
0
0
1
1
0
0
0
1
0
0
0
0
1
0
0
0
TRIFLUOROMETHANESULFONIC ACID
001493-13-6
62,406
trifluoromethanesulfonic acid
C(F)(F)(F)S(=O)(=O)O
InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)
ITMCEJHCFYSIIV-UHFFFAOYSA-N
CHF3O3S
150.08
149.95985
0.3
62.8
158
0
1
6
0
8
null
null
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
1
ALUMINUM SULFATE OCTADECAHYDRATE
007784-31-8
22,377,415
dialuminum;trisulfate;octadecahydrate
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3]
InChI=1S/2Al.3H2O4S.18H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);18*1H2/q2*+3;;;;;;;;;;;;;;;;;;;;;/p-6
AMVQGJHFDJVOOB-UHFFFAOYSA-H
Al2H36O30S3
666.4
666.00843
null
284
62
0
18
30
0
35
null
null
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
MERCAPTOACETIC ACID MONOAMMONIUM SALT
005421-46-5
21,534
azanium 2-sulfanylacetate
C(C(=O)[O-])S.[NH4+]
InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3
ZZTCCAPMZLDHFM-UHFFFAOYSA-N
C2H7NO2S
109.15
109.01975
null
42.1
37
0
2
3
0
6
null
null
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
1
0
0
HYDROXYLAMINE SULFATE
010039-54-0
24,846
hydroxyazanium;sulfate
[NH3+]O.[NH3+]O.[O-]S(=O)(=O)[O-]
InChI=1S/2H4NO.H2O4S/c2*1-2;1-5(2,3)4/h2*2H,1H3;(H2,1,2,3,4)/q2*+1;/p-2
VGYYSIDKAKXZEE-UHFFFAOYSA-L
H8N2O6S
164.14
164.010307
null
184
64
0
4
6
0
9
null
null
1
1
0
1
0
1
0
1
0
0
0
1
0
0
0
0
1
1
1
0
CARBAMODITHIOIC ACID, METHYL-, MONOAMMONIUM SALT
039680-90-5
3,036,568
azanium N-methylcarbamodithioate
CNC(=S)[S-].[NH4+]
InChI=1S/C2H5NS2.H3N/c1-3-2(4)5;/h1H3,(H2,3,4,5);1H3
LVYAMPSKHSIFNV-UHFFFAOYSA-N
C2H8N2S2
124.23
124.012891
null
46.1
37
0
2
2
0
6
null
null
1
0
0
1
0
0
0
1
0
0
0
1
0
0
0
0
1
1
0
0
GOLD CYANIDE
000506-65-0
68,172
gold(1+) cyanide
[C-]#N.[Au+]
InChI=1S/CN.Au/c1-2;/q-1;+1
IZLAVFWQHMDDGK-UHFFFAOYSA-N
CAuN
222.984
222.969644
null
23.8
12
0
0
2
0
3
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
MERCURIC IODIDE
007774-29-0
24,485
diiodomercury
I[Hg]I
InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2
YFDLHELOZYVNJE-UHFFFAOYSA-L
HgI2
454.4
455.77959
null
0
2
0
0
0
0
3
null
350 °C
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
DISULFOTON
000298-04-4
3,118
diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-lambda5-phosphane
CCOP(=S)(OCC)SCCSCC
InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3
DOFZAZXDOSGAJZ-UHFFFAOYSA-N
C8H19O2PS3
274.4
274.02848
4
101
168
0
0
5
9
14
greater than 180 °F (NIOSH, 2024)
270 to 271 °F at 1.5 mmHg (EPA, 1998)
1
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
MECHLORETHAMINE
000051-75-2
4,033
2-chloro-N-(2-chloroethyl)-N-methylethanamine
CN(CCCl)CCCl
InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3
HAWPXGHAZFHHAD-UHFFFAOYSA-N
C5H11Cl2N
156.05
155.026855
0.9
3.2
43
0
0
1
4
8
null
189 °F at 18 mmHg (EPA, 1998)
0
1
1
1
0
1
0
1
0
0
1
0
0
0
0
0
1
0
0
1
TEPP
000107-49-3
7,873
diethoxyphosphoryl diethyl phosphate
CCOP(=O)(OCC)OP(=O)(OCC)OCC
InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3
IDCBOTIENDVCBQ-UHFFFAOYSA-N
C8H20O7P2
290.19
290.068427
0.4
80.3
246
0
0
7
10
17
>110 °C c.c.
280 °F at 2.3 mmHg (EPA, 1998)
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CADMIUM CYANIDE
000542-83-6
68,335
cadmium(2+) dicyanide
[C-]#N.[C-]#N.[Cd+2]
InChI=1S/2CN.Cd/c2*1-2;/q2*-1;+2
NHMJUOSYSOOPDM-UHFFFAOYSA-N
C2CdN2
164.45
165.909513
null
47.6
10
0
0
4
0
5
null
null
1
1
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
1
0
MERCURIC ACETATE
001600-27-7
15,337
mercury(2+) diacetate
CC(=O)[O-].CC(=O)[O-].[Hg+2]
InChI=1S/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
BRMYZIKAHFEUFJ-UHFFFAOYSA-L
C4H6HgO4
318.68
319.997252
null
80.3
25
0
0
4
0
9
null
Decomposes (EPA, 1998)
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
MERCURIC BROMIDE
007789-47-1
24,612
dibromomercury
Br[Hg]Br
InChI=1S/2BrH.Hg/h2*1H;/q;;+2/p-2
NGYIMTKLQULBOO-UHFFFAOYSA-L
Br2Hg
360.4
361.80527
null
0
2
0
0
0
0
3
null
322 °C
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
MERCURIC THIOCYANATE
000592-85-8
11,615
mercury(2+) dithiocyanate
C(#N)[S-].C(#N)[S-].[Hg+2]
InChI=1S/2CHNS.Hg/c2*2-1-3;/h2*3H;/q;;+2/p-2
GBZANUMDJPCQHY-UHFFFAOYSA-L
C2HgN2S2
316.8
317.920934
null
49.6
31
0
0
4
0
7
greater than 250 °F (USCG, 1999)
Decomposes about 329.0 °F (USCG, 1999)
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
THALLIUM(I) CHLORIDE
007791-12-0
24,642
chlorothallium
Cl[Tl]
InChI=1S/ClH.Tl/h1H;/q;+1/p-1
GBECUEIQVRDUKB-UHFFFAOYSA-M
ClTl
239.83
239.94328
null
0
2
0
0
0
0
2
null
1328 °F at 760 mmHg (EPA, 1998)
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
PEPSTATIN A
026305-03-3
5,478,883
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
FAXGPCHRFPCXOO-LXTPJMTPSA-N
C34H63N5O9
685.9
685.462579
3
223
1,060
0
8
9
22
48
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
DIISOPROPYL FLUOROPHOSPHATE
000055-91-4
5,936
2-[fluoro(propan-2-yloxy)phosphoryl]oxypropane
CC(C)OP(=O)(OC(C)C)F
InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
MUCZHBLJLSDCSD-UHFFFAOYSA-N
C6H14FO3P
184.15
184.06646
1.2
35.5
144
0
0
4
4
11
null
144 °F at 9 mmHg (EPA, 1998)
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
THIONYL FLUORIDE
007783-42-8
24,548
null
O=S(F)F
InChI=1S/F2OS/c1-4(2)3
LSJNBGSOIVSBBR-UHFFFAOYSA-N
F2OS
86.06
85.963792
0.5
36.3
29
0
0
4
0
4
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2-IODOETHANOL
000624-76-0
12,225
2-iodoethanol
C(CI)O
InChI=1S/C2H5IO/c3-1-2-4/h4H,1-2H2
QSECPQCFCWVBKM-UHFFFAOYSA-N
C2H5IO
171.96
171.93851
0.6
20.2
10
0
1
1
1
4
null
null
0
1
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
THALLIUM BROMIDE
007789-40-4
62,677
bromothallium
Br[Tl]
InChI=1S/BrH.Tl/h1H;/q;+1/p-1
PGAPATLGJSQQBU-UHFFFAOYSA-M
BrTl
284.29
283.89276
null
0
2
0
0
0
0
2
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
THALLIUM(I) IODIDE
007790-30-9
62,679
iodothallium
I[Tl]
InChI=1S/HI.Tl/h1H;/q;+1/p-1
CMJCEVKJYRZMIA-UHFFFAOYSA-M
ITl
331.288
331.8789
null
0
2
0
0
0
0
2
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
TRIETHYLTIN BROMIDE
002767-54-6
17,701
bromo(triethyl)stannane
CC[Sn](CC)(CC)Br
InChI=1S/3C2H5.BrH.Sn/c3*1-2;;/h3*1H2,2H3;1H;/q;;;;+1/p-1
KQPIFPBKXYBDGV-UHFFFAOYSA-M
C6H15BrSn
285.8
285.93792
null
0
51
0
0
0
3
8
210 °F (NTP, 1992)
435 °F at 760 mmHg (NTP, 1992)
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
THALLIC TRIFLUOROACETATE
023586-53-0
90,200
thallium(3+);tris(2,2,2-trifluoroacetate)
C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].[Tl+3]
InChI=1S/3C2HF3O2.Tl/c3*3-2(4,5)1(6)7;/h3*(H,6,7);/q;;;+3/p-3
PSHNNUKOUQCMSG-UHFFFAOYSA-K
C6F9O6Tl
543.43
543.92954
null
120
77
0
0
15
0
22
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
1,6-DIBROMOHEXANE
000629-03-8
12,368
1,6-dibromohexane
C(CCCBr)CCBr
InChI=1S/C6H12Br2/c7-5-3-1-2-4-6-8/h1-6H2
SGRHVVLXEBNBDV-UHFFFAOYSA-N
C6H12Br2
243.97
243.92853
3.2
0
31
0
0
0
5
8
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
LITHIUM AZIDE
019597-69-4
88,163
lithium azide
[Li+].[N-]=[N+]=[N-]
InChI=1S/Li.N3/c;1-3-2/q+1;-1
GUWHRJQTTVADPB-UHFFFAOYSA-N
LiN3
49
49.025225
null
3
15
0
0
2
0
4
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
MERCURY(II) SILVER IODIDE
007784-03-4
9,941,088
disilver;mercury(2+);tetraiodide
[Ag+].[Ag+].[I-].[I-].[I-].[I-].[Hg+2]
InChI=1S/2Ag.Hg.4HI/h;;;4*1H/q2*+1;+2;;;;/p-4
YNTJRFXPYRRRKS-UHFFFAOYSA-J
Ag2HgI4
923.95
925.3984
null
0
0
0
0
4
0
7
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
MOLYBDENUM HEXACARBONYL
013939-06-5
2,724,068
carbon monoxide;molybdenum
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo]
InChI=1S/6CO.Mo/c6*1-2;
KMKBZNSIJQWHJA-UHFFFAOYSA-N
C6MoO6
264.01
265.874891
null
6
10
0
0
6
0
13
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
MERCURIC TRIFLUOROACETATE
013257-51-7
2,723,924
mercury(2+);bis(2,2,2-trifluoroacetate)
C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].[Hg+2]
InChI=1S/2C2HF3O2.Hg/c2*3-2(4,5)1(6)7;/h2*(H,6,7);/q;;+2/p-2
WMHOESUUCMEQMS-UHFFFAOYSA-L
C4F6HgO4
426.62
427.940721
null
80.3
77
0
0
10
0
15
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
1,7-DIBROMOHEPTANE
004549-31-9
78,309
1,7-dibromoheptane
C(CCCBr)CCCBr
InChI=1S/C7H14Br2/c8-6-4-2-1-3-5-7-9/h1-7H2
LVWSZGCVEZRFBT-UHFFFAOYSA-N
C7H14Br2
257.99
257.94418
3.7
0
40
0
0
0
6
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
THALLIUM(I) HYDROXIDE
012026-06-1
160,963
thallium(1+) hydroxide
[OH-].[Tl+]
InChI=1S/H2O.Tl/h1H2;/q;+1/p-1
QGYXCSSUHCHXHB-UHFFFAOYSA-M
HOTl
221.391
221.97717
null
1
0
0
1
1
0
2
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
4-METHYLTHIOSEMICARBAZIDE
006610-29-3
2,723,853
1-amino-3-methylthiourea
CNC(=S)NN
InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)
PTVZQOAHCSKAAS-UHFFFAOYSA-N
C2H7N3S
105.17
105.036068
-0.8
82.2
52
0
3
2
0
6
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TETRABUTYLLEAD
001920-90-7
15,978
tetrabutylplumbane
CCCC[Pb](CCCC)(CCCC)CCCC
InChI=1S/4C4H9.Pb/c4*1-3-4-2;/h4*1,3-4H2,2H3;
KDQHJGWPOQNCMI-UHFFFAOYSA-N
C16H36Pb
435
436.25835
null
0
116
0
0
0
12
17
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
THALLIUM(I) FLUORIDE
007789-27-7
62,675
fluorothallium
F[Tl]
InChI=1S/FH.Tl/h1H;/q;+1/p-1
CULOEOTWMUCRSJ-UHFFFAOYSA-M
FTl
223.382
223.97283
null
0
2
0
0
1
0
2
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
ALDOXYCARB
001646-88-4
15,438
[(2-methyl-2-methylsulfonylpropylidene)amino] N-methylcarbamate
CC(C)(C=NOC(=O)NC)S(=O)(=O)C
InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)
YRRKLBAKDXSTNC-UHFFFAOYSA-N
C7H14N2O4S
222.26
222.067428
-0.6
93.2
326
0
1
5
4
14
null
null
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
THALLIUM (I) ETHOXIDE
020398-06-5
16,211,297
null
CCO.[Tl]
InChI=1S/C2H6O.Tl/c1-2-3;/h3H,2H2,1H3;
ZWYFUZVIDNRFQU-UHFFFAOYSA-N
C2H6OTl
250.45
251.01629
null
20.2
2
0
1
1
0
4
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
SELENIUM DISULFIDE
007488-56-4
24,087
null
S=[Se]=S
InChI=1S/S2Se/c1-3-2
JNMWHTHYDQTDQZ-UHFFFAOYSA-N
S2Se
143.1
143.86066
null
64.2
18
0
0
2
0
3
null
Decomposes (NTP, 1992)
1
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
METHAMIDOPHOS
010265-92-6
4,096
[amino(methylsulfanyl)phosphoryl]oxymethane
COP(=O)(N)SC
InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)
NNKVPIKMPCQWCG-UHFFFAOYSA-N
C2H8NO2PS
141.13
141.001337
-0.9
77.6
95
0
1
4
2
7
null
Decomposes (EPA, 1998)
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
PHOSDRIN
000298-01-1
5,355,863
methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
C/C(=C\C(=O)OC)/OP(=O)(OC)OC
InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+
GEPDYQSQVLXLEU-AATRIKPKSA-N
C7H13O6P
224.15
224.044975
1.2
71.1
263
0
0
6
6
14
null
null
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3-AMINOCROTONONITRILE
001118-61-2
70,699
3-aminobut-2-enenitrile
CC(=CC#N)N
InChI=1S/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3
DELJOESCKJGFML-UHFFFAOYSA-N
C4H6N2
82.1
82.053098
-0.1
49.8
104
0
1
2
0
6
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
METHYLMERCURY IODIDE
000143-36-2
67,347
iodo(methyl)mercury
C[Hg]I
InChI=1S/CH3.Hg.HI/h1H3;;1H/q;+1;/p-1
JVDIOYBHEYUIBM-UHFFFAOYSA-M
CH3HgI
342.53
343.89859
null
0
4
0
0
0
0
3
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
MERCURY AMMONIATED
010124-48-8
3,032,553
azanide;mercury(2+);chloride
[NH2-].[Cl-].[Hg+2]
InChI=1S/ClH.Hg.H2N/h1H;;1H2/q;+2;-1/p-1
WRWRKDRWMURIBI-UHFFFAOYSA-M
ClH2HgN
252.07
252.95822
null
1
0
0
1
2
0
3
null
Sublimes
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
TRIS(2-CHLOROETHYL)AMINE HYDROCHLORIDE
000817-09-4
61,220
2-chloro-N,N-bis(2-chloroethyl)ethanamine;hydrochloride
C(CCl)N(CCCl)CCCl.Cl
InChI=1S/C6H12Cl3N.ClH/c7-1-4-10(5-2-8)6-3-9;/h1-6H2;1H
VEAUDLLZYJVHRI-UHFFFAOYSA-N
C6H13Cl4N
241
240.97726
null
3.2
55
0
1
1
6
11
null
null
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
BIS(2-CHLOROETHYL) SULFIDE
000505-60-2
10,461
1-chloro-2-(2-chloroethylsulfanyl)ethane
C(CCl)SCCCl
InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
QKSKPIVNLNLAAV-UHFFFAOYSA-N
C4H8Cl2S
159.08
157.972377
2.1
25.3
28
0
0
1
4
7
221 °F (EPA, 1998)
419 to 423 °F at 760 mmHg (EPA, 1998)
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM TRIFLUOROACETATE
002923-18-4
517,019
sodium 2,2,2-trifluoroacetate
C(=O)(C(F)(F)F)[O-].[Na+]
InChI=1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
UYCAUPASBSROMS-UHFFFAOYSA-M
C2F3NaO2
136
135.974808
null
40.1
87
0
0
5
0
8
null
null
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
POTASSIUM TRIFLUOROACETATE
002923-16-2
23,662,811
potassium 2,2,2-trifluoroacetate
C(=O)(C(F)(F)F)[O-].[K+]
InChI=1S/C2HF3O2.K/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
CUNPJFGIODEJLQ-UHFFFAOYSA-M
C2F3KO2
152.11
151.948745
null
40.1
87
0
0
5
0
8
null
null
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
CARBAMYLCHOLINE CHLORIDE CRYSTALLINE
000051-83-2
5,831
2-carbamoyloxyethyl(trimethyl)azanium chloride
C[N+](C)(C)CCOC(=O)N.[Cl-]
InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H
AIXAANGOTKPUOY-UHFFFAOYSA-N
C6H15ClN2O2
182.65
182.082205
null
52.3
117
0
1
3
4
11
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TETRABUTYLAMMONIUM CYANIDE
010442-39-4
165,872
tetrabutylazanium cyanide
CCCC[N+](CCCC)(CCCC)CCCC.[C-]#N
InChI=1S/C16H36N.CN/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2/h5-16H2,1-4H3;/q+1;-1
KRRBFUJMQBDDPR-UHFFFAOYSA-N
C17H36N2
268.5
268.287849
null
23.8
126
0
0
2
12
19
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
AMMONIUM TRIFLUOROACETATE
003336-58-1
2,724,268
azanium 2,2,2-trifluoroacetate
C(=O)(C(F)(F)F)[O-].[NH4+]
InChI=1S/C2HF3O2.H3N/c3-2(4,5)1(6)7;/h(H,6,7);1H3
YCNIBOIOWCTRCL-UHFFFAOYSA-N
C2H4F3NO2
131.05
131.019413
null
41.1
77
0
1
5
0
8
null
null
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYL-2-THIOUREA
000598-52-7
2,723,704
methylthiourea
CNC(=S)N
InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)
KQJQICVXLJTWQD-UHFFFAOYSA-N
C2H6N2S
90.15
90.025169
-0.7
70.1
42
0
2
1
0
5
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
IODOACETIC ACID ETHYL ESTER
000623-48-3
12,183
ethyl 2-iodoacetate
CCOC(=O)CI
InChI=1S/C4H7IO2/c1-2-7-4(6)3-5/h2-3H2,1H3
MFFXVVHUKRKXCI-UHFFFAOYSA-N
C4H7IO2
214
213.94908
1.2
26.3
62
0
0
2
3
7
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
CARBONOTHIOIC DIHYDRAZIDE
002231-57-4
2,724,189
1,3-diaminothiourea
C(=S)(NN)NN
InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)
LJTFFORYSFGNCT-UHFFFAOYSA-N
CH6N4S
106.15
106.031317
-1
108
45
0
4
3
0
6
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3-BROMOPROPIONITRILE
002417-90-5
17,020
3-bromopropanenitrile
C(CBr)C#N
InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2
CQZIEDXCLQOOEH-UHFFFAOYSA-N
C3H4BrN
133.97
132.95271
0.7
23.8
51
0
0
1
1
5
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIFLUOROACETIC ACID, LITHIUM SALT
002923-17-3
23,661,853
lithium 2,2,2-trifluoroacetate
[Li+].C(=O)(C(F)(F)F)[O-]
InChI=1S/C2HF3O2.Li/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
HSFDLPWPRRSVSM-UHFFFAOYSA-M
C2F3LiO2
120
120.001042
null
40.1
87
0
0
5
0
8
null
null
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
MERCURY(I) SULFATE
007783-36-0
24,545
bis(mercury(1+));sulfate
[O-]S(=O)(=O)[O-].[Hg+].[Hg+]
InChI=1S/2Hg.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
MINVSWONZWKMDC-UHFFFAOYSA-L
Hg2O4S
497.25
497.8907
null
88.6
62
0
0
4
0
7
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
2,2-DIFLUORO-2-(FLUOROSULFONYL)ACETIC ACID
001717-59-5
2,737,516
2,2-difluoro-2-fluorosulfonylacetic acid
C(=O)(C(F)(F)S(=O)(=O)F)O
InChI=1S/C2HF3O4S/c3-2(4,1(6)7)10(5,8)9/h(H,6,7)
VYDQUABHDFWIIX-UHFFFAOYSA-N
C2HF3O4S
178.09
177.954764
0.5
79.8
236
0
1
7
2
10
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1,1,3,3-PROPANETETRACARBONITRILE
003695-98-5
77,282
propane-1,1,3,3-tetracarbonitrile
C(C(C#N)C#N)C(C#N)C#N
InChI=1S/C7H4N4/c8-2-6(3-9)1-7(4-10)5-11/h6-7H,1H2
QHNAZGXMVZNHLI-UHFFFAOYSA-N
C7H4N4
144.13
144.043596
-0.1
95.2
252
0
0
4
2
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BROMOETHANOL (1,1,2,2-D4)
081764-55-8
12,359,290
2-bromo-1,1,2,2-tetradeuterioethanol
[2H]C([2H])(C([2H])([2H])Br)O
InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2/i1D2,2D2
LDLCZOVUSADOIV-LNLMKGTHSA-N
C2H5BrO
128.99
127.97748
0.2
20.2
10
0
1
1
1
4
null
null
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
COPPER(I) CYANIDE-15N
204571-13-1
17,749,156
(15N)azanylidynemethane;copper(1+)
[C-]#[15N].[Cu+]
InChI=1S/CN.Cu/c1-2;/q-1;+1/i2+1;
DOBRDRYODQBAMW-CGOMOMTCSA-N
CCuN
90.56
89.929706
null
23.8
10
0
0
2
0
3
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1,1'-(METHYLENEBIS(SULPHONYL))DIETHYLENE
003278-22-6
76,764
1-(ethenylsulfonylmethylsulfonyl)ethene
C=CS(=O)(=O)CS(=O)(=O)C=C
InChI=1S/C5H8O4S2/c1-3-10(6,7)5-11(8,9)4-2/h3-4H,1-2,5H2
IJHIIHORMWQZRQ-UHFFFAOYSA-N
C5H8O4S2
196.2
195.986401
0.1
85
299
0
0
4
4
11
null
null
1
1
1
1
0
0
1
1
0
0
1
0
0
0
1
0
1
1
0
0
ETHYL BROMOACETATE-2-13C
085539-84-0
10,964,902
ethyl 2-bromoacetate
CCOC(=O)[13CH2]Br
InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i3+1
PQJJJMRNHATNKG-LBPDFUHNSA-N
C4H7BrO2
167.99
166.9663
1.3
26.3
62
0
0
2
3
7
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OCTAMETHYLDIPHOSPHORAMIDE
000152-16-9
9,037
N-[bis(dimethylamino)phosphoryloxy-(dimethylamino)phosphoryl]-N-methylmethanamine
CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C
InChI=1S/C8H24N4O3P2/c1-9(2)16(13,10(3)4)15-17(14,11(5)6)12(7)8/h1-8H3
SZKKRCSOSQAJDE-UHFFFAOYSA-N
C8H24N4O3P2
286.25
286.132365
-0.3
56.3
288
0
0
7
6
17
null
248 to 257 °F at 0.5 mmHg (EPA, 1998)
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BIS-CHLOROETHYL NITROSOUREA (BCNU)
000154-93-8
2,578
1,3-bis(2-chloroethyl)-1-nitrosourea
C(CCl)NC(=O)N(CCCl)N=O
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
DLGOEMSEDOSKAD-UHFFFAOYSA-N
C5H9Cl2N3O2
214.05
213.007182
1.5
61.8
156
0
1
3
4
12
null
null
0
0
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
CARBONOCHLORIDIC ACID, TRICHLOROMETHYL ESTER
000503-38-8
10,426
trichloromethyl carbonochloridate
C(=O)(OC(Cl)(Cl)Cl)Cl
InChI=1S/C2Cl4O2/c3-1(7)8-2(4,5)6
HCUYBXPSSCRKRF-UHFFFAOYSA-N
C2Cl4O2
197.8
197.86229
3.1
26.3
94
0
0
2
1
8
null
128 °C @ 760 MM HG
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2,4-DITHIOBIURET
000541-53-7
2,758,725
carbamothioylthiourea
C(=S)(N)NC(=S)N
InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
JIRRNZWTWJGJCT-UHFFFAOYSA-N
C2H5N3S2
135.22
134.99249
-0.6
128
87
0
3
2
0
7
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
METHANESULFONYL FLUORIDE
000558-25-8
11,207
methanesulfonyl fluoride
CS(=O)(=O)F
InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3
KNWQLFOXPQZGPX-UHFFFAOYSA-N
CH3FO2S
98.1
97.983779
0.1
42.5
95
0
0
3
0
5
null
255 °F at 760 mmHg (EPA, 1998)
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
PLUMBANE, ETHYLTRIMETHYL-
001762-26-1
15,661
ethyl(trimethyl)plumbane
CC[Pb](C)(C)C
InChI=1S/C2H5.3CH3.Pb/c1-2;;;;/h1H2,2H3;3*1H3;
KHQJREYATBQBHY-UHFFFAOYSA-N
C5H14Pb
281
282.0862
null
0
33
0
0
0
1
6
null
27 °C at 10.5 mm Hg
0
1
1
1
0
1
0
0
0
0
0
0
0
1
0
0
0
0
1
0
PLUMBANE, DIETHYLDIMETHYL-
001762-27-2
15,662
diethyl(dimethyl)plumbane
CC[Pb](C)(C)CC
InChI=1S/2C2H5.2CH3.Pb/c2*1-2;;;/h2*1H2,2H3;2*1H3;
OLOAJSHVLXNSQV-UHFFFAOYSA-N
C6H16Pb
295
296.10185
null
0
42
0
0
0
2
7
Depending on the specific mixture, flash points may vary from 30-141 °F. /Motor fuel anti-knock mixtures; Motor fuel anti-knock compounds/
51 °C at 13 mm Hg
0
1
1
1
0
1
0
0
0
0
0
0
0
1
0
0
0
0
1
0
PLUMBANE, TRIETHYLMETHYL-
001762-28-3
15,663
triethyl(methyl)plumbane
CC[Pb](C)(CC)CC
InChI=1S/3C2H5.CH3.Pb/c3*1-2;;/h3*1H2,2H3;1H3;
KGFRUGHBHNUHOS-UHFFFAOYSA-N
C7H18Pb
309
310.1175
null
0
47
0
0
0
3
8
null
70 °C at 15 mm Hg
0
1
1
1
0
1
0
0
0
0
0
0
0
1
0
0
0
0
1
0
PALLADIUM CYANIDE (PD(CN)2)
002035-66-7
74,855
palladium(2+) dicyanide
[C-]#N.[C-]#N.[Pd+2]
InChI=1S/2CN.Pd/c2*1-2;/q2*-1;+2
XDASSWBZWFFNPX-UHFFFAOYSA-N
C2N2Pd
158.45
157.90963
null
47.6
31
0
0
4
0
5
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
OXYDISULFOTON
002497-07-6
17,242
diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-lambda5-phosphane
CCOP(=S)(OCC)SCCS(=O)CC
InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3
UPUGLJYNCXXUQV-UHFFFAOYSA-N
C8H19O3PS3
290.4
290.023395
1.7
112
225
0
0
6
9
15
null
null
1
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
PHOSPHOROTHIOIC ACID, O,O-DIMETHYL-S-(2-METHYLTHIO)ETHYL ESTER
002587-90-8
17,423
1-dimethoxyphosphorylsulfanyl-2-methylsulfanylethane
COP(=O)(OC)SCCSC
InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3
PSTWJANBJOHFQJ-UHFFFAOYSA-N
C5H13O3PS2
216.3
216.004374
0.7
86.1
134
0
0
5
6
11
null
149 °F at 0.1 mmHg decomposes (EPA, 1998)
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3-HEXYNE-2,5-DIOL
003031-66-1
18,198
hex-3-yne-2,5-diol
CC(C#CC(C)O)O
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3
KDOWHHULNTXTNS-UHFFFAOYSA-N
C6H10O2
114.14
114.06808
-0.3
40.5
105
0
2
2
0
8
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
1
0
2-PROPENOIC ACID, TRIDECYL ESTER
003076-04-8
18,316
tridecyl prop-2-enoate
CCCCCCCCCCCCCOC(=O)C=C
InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2/h4H,2-3,5-15H2,1H3
XOALFFJGWSCQEO-UHFFFAOYSA-N
C16H30O2
254.41
254.22458
6.7
26.3
199
0
0
2
14
18
132 °C (OPEN CUP)
150 °C @ 10 MM HG
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
FORMALDEHYDE, OXIME, HYDROCHLORIDE
003473-11-8
20,257,314
N-methylidenehydroxylamine;hydrochloride
C=NO.Cl
InChI=1S/CH3NO.ClH/c1-2-3;/h3H,1H2;1H
ZNGCJNWNSDXSQQ-UHFFFAOYSA-N
CH4ClNO
81.5
80.998141
null
32.6
12
0
2
2
0
4
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BUTANENITRILE, 2-HYDROXY-2-METHYL-
004111-08-4
97,823
2-hydroxy-2-methylbutanenitrile
CCC(C)(C#N)O
InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3
VMEHOTODTPXCKT-UHFFFAOYSA-N
C5H9NO
99.13
99.068414
0.4
44
102
0
1
2
1
7
null
null
1
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
ARSENIC ACID HEMIHYDRATE
007774-41-6
202,213
arsoric acid;hydrate
O.O[As](=O)(O)O.O[As](=O)(O)O
InChI=1S/2AsH3O4.H2O/c2*2-1(3,4)5;/h2*(H3,2,3,4,5);1H2
IGZLSWCUPJLTLQ-UHFFFAOYSA-N
As2H8O9
301.9
301.86002
null
157
49
0
7
9
0
11
null
null
0
0
0
1
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
NITROUS ACID
007782-77-6
24,529
nitrous acid
N(=O)O
InChI=1S/HNO2/c2-1-3/h(H,2,3)
IOVCWXUNBOPUCH-UHFFFAOYSA-N
HNO2
47.014
47.000728
-0.3
49.7
10
0
1
3
0
3
null
null
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
DIPOTASSIUM (T-4)-TETRAIODOMERCURATE(2-)
007783-33-7
24,542
dipotassium;tetraiodomercury(2-)
[K+].[K+].I[Hg-2](I)(I)I
InChI=1S/Hg.4HI.2K/h;4*1H;;/q+2;;;;;2*+1/p-4
OPCMAZHMYZRPID-UHFFFAOYSA-J
HgI4K2
786.41
787.5159
null
0
19
0
0
1
0
7
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
THALLIUM FLUORIDE (TLF3)
007783-57-5
82,214
trifluorothallane
F[Tl](F)F
InChI=1S/3FH.Tl/h3*1H;/q;;;+3/p-3
BOUDEKXATYHWHY-UHFFFAOYSA-K
F3Tl
261.379
261.96964
null
0
8
0
0
3
0
4
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
COBALT CHLORIDE (COCL3)
010241-04-0
66,297
trichlorocobalt
Cl[Co](Cl)Cl
InChI=1S/3ClH.Co/h3*1H;/q;;;+3/p-3
IEKWPPTXWFKANS-UHFFFAOYSA-K
Cl3Co
165.29
163.839752
null
0
8
0
0
0
0
4
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
PARIS GREEN/CUPRIC ACETOARSENITE
012002-03-8
22,833,492
tetracopper;oxoarsinite;diacetate
CC(=O)[O-].CC(=O)[O-].[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChI=1S/2C2H4O2.6AsHO2.4Cu/c2*1-2(3)4;6*2-1-3;;;;/h2*1H3,(H,3,4);6*(H,2,3);;;;/q;;;;;;;;4*+2/p-8
HTSABAUNNZLCMN-UHFFFAOYSA-F
C4H6As6Cu4O16
1,013.79
1,013.21173
null
321
33
0
0
16
0
30
null
Decomposes (EPA, 1998)
0
0
0
1
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
PHOSPHAMIDON
013171-21-6
25,750
[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl
InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3
RGCLLPNLLBQHPF-UHFFFAOYSA-N
C10H19ClNO5P
299.69
299.068937
1.3
65.1
359
0
0
5
7
18
greater than 200 °F (NTP, 1992)
324 °F at 1.5 mmHg (EPA, 1998)
1
1
0
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
VANADATE (VO31-), MAGNESIUM (2:1)
013573-13-2
166,851
dimagnesium;heptakis(oxygen(2-));bis(vanadium)
[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Mg+2].[Mg+2].[V].[V]
InChI=1S/2Mg.7O.2V/q2*+2;7*-2;;
AILHLQDLZVZNPS-UHFFFAOYSA-N
Mg2O7V2-10
262.49
261.822401
null
7
0
-10
0
7
0
11
null
null
0
0
1
1
0
1
1
1
0
0
0
0
0
0
0
0
0
0
1
1
VANADATE (VO31-), POTASSIUM
013769-43-2
4,571,336
potassium oxido(dioxo)vanadium
[O-][V](=O)=O.[K+]
InChI=1S/K.3O.V/q+1;;;-1;
BQFYGYJPBUKISI-UHFFFAOYSA-N
KO3V
138.038
137.892408
null
57.2
49
0
0
3
0
5
null
null
0
1
1
1
0
0
1
1
0
0
0
0
0
1
0
0
1
0
1
1
BIS(CYANO-C)AURATE(1-) SODIUM
015280-09-8
167,274
sodium;gold(1+);dicyanide
[C-]#N.[C-]#N.[Na+].[Au+]
InChI=1S/2CN.Au.Na/c2*1-2;;/q2*-1;2*+1
VMDSWYDTKFSTQH-UHFFFAOYSA-N
C2AuN2Na
271.99
271.962487
null
47.6
10
0
0
4
0
6
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
METHYLMERCURY(1+) ION
022967-92-6
6,860
methylmercury(1+)
C[Hg+]
InChI=1S/CH3.Hg/h1H3;/q;+1
DBUXSCUEGJMZAE-UHFFFAOYSA-N
CH3Hg+
215.63
216.994119
null
0
2
1
0
0
0
2
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
CHLORMEPHOS
024934-91-6
32,739
chloromethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CCOP(=S)(OCC)SCCl
InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3
QGTYWWGEWOBMAK-UHFFFAOYSA-N
C5H12ClO2PS2
234.7
233.970487
3.1
75.9
134
0
0
4
6
11
>100 °C
178 to 185 °F at 0.1 mmHg (EPA, 1998)
1
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
THIOFANOX
039196-18-4
38,235
[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
CC(C)(C)C(=NOC(=O)NC)CSC
InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)
FZSVSABTBYGOQH-UHFFFAOYSA-N
C9H18N2O2S
218.32
218.108899
2.2
76
221
0
1
4
5
14
null
null
1
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
FUMONISIN B2
116355-84-1
2,733,489
(2R)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1
UXDPXZQHTDAXOZ-STOIETHLSA-N
C34H59NO14
705.8
705.393556
1.2
268
1,040
0
7
15
31
49
null
null
0
1
1
1
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BARIUM CYANIDE
000542-62-1
6,093,184
barium(2+) dicyanide
[C-]#N.[C-]#N.[Ba+2]
InChI=1S/2CN.Ba/c2*1-2;/q2*-1;+2
UNLSXXHOHZUADN-UHFFFAOYSA-N
C2BaN2
189.36
189.911395
null
47.6
10
0
0
4
0
5
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
MECHLORETHAMINE HYDROCHLORIDE
000055-86-7
5,935
2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydrochloride
CN(CCCl)CCCl.Cl
InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H
QZIQJVCYUQZDIR-UHFFFAOYSA-N
C5H12Cl3N
192.5
191.003532
null
3.2
43
0
1
1
4
9
null
null
0
1
0
1
0
1
0
0
0
0
1
0
0
1
0
0
1
0
0
0
DIETHYL CHLOROPHOSPHATE
000814-49-3
13,139
1-[chloro(ethoxy)phosphoryl]oxyethane
CCOP(=O)(OCC)Cl
InChI=1S/C4H10ClO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
LGTLXDJOAJDFLR-UHFFFAOYSA-N
C4H10ClO3P
172.55
172.005609
1
35.5
106
0
0
3
4
9
null
140 °F at 2 mmHg (EPA, 1998)
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TRIMETHYLTIN BROMIDE
001066-44-0
14,015
bromo(trimethyl)stannane
C[Sn](C)(C)Br
InChI=1S/3CH3.BrH.Sn/h3*1H3;1H;/q;;;;+1/p-1
MZGUIAFRJWSYJJ-UHFFFAOYSA-M
C3H9BrSn
243.72
243.89097
null
0
28
0
0
0
0
5
null
null
1
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
1
0
2-DIETHYLAMINOETHYL CHLORIDE HYDROCHLORIDE
000869-24-9
13,363
2-chloro-N,N-diethylethanamine;hydrochloride
CCN(CC)CCCl.Cl
InChI=1S/C6H14ClN.ClH/c1-3-8(4-2)6-5-7;/h3-6H2,1-2H3;1H
RAGSWDIQBBZLLL-UHFFFAOYSA-N
C6H15Cl2N
172.09
171.058155
null
3.2
43
0
1
1
4
9
null
null
0
1
1
1
0
0
1
1
0
0
1
0
0
0
0
0
1
0
0
1
POTASSIUM TRICYANOMETHANIDE
034171-69-2
10,964,525
potassium methanetricarbonitrile
C(#N)[C-](C#N)C#N.[K+]
InChI=1S/C4N3.K/c5-1-4(2-6)3-7;/q-1;+1
ZKJPYQKGNUBNOA-UHFFFAOYSA-N
C4KN3
129.16
128.972929
null
71.4
155
0
0
4
0
8
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
HYDROXYTRIMETHYLSTANNANE
000056-24-6
11,217,597
trimethylstannanylium hydroxide
C[Sn+](C)C.[OH-]
InChI=1S/3CH3.H2O.Sn/h3*1H3;1H2;/q;;;;+1/p-1
OJZNYUDKNVNEMV-UHFFFAOYSA-M
C3H10OSn
180.82
181.975367
null
1
8
0
1
1
0
5
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
ARSONOUS DICHLORIDE, METHYL-
000593-89-5
61,142
dichloro(methyl)arsane
C[As](Cl)Cl
InChI=1S/CH3AsCl2/c1-2(3)4/h1H3
VXRMBBLRHSRVDK-UHFFFAOYSA-N
CH3AsCl2
160.86
159.882775
null
0
13
0
0
0
0
4
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0