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
Phosphorodithioic acid, O,O-diethyl S-(2-(ethylsulfonyl)ethyl)ester
6/5/97
17,241
diethoxy-(2-ethylsulfonylethylsulfanyl)-sulfanylidene-lambda5-phosphane
CCOP(=S)(OCC)SCCS(=O)(=O)CC
InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3
BKVJOVPVLOJPKJ-UHFFFAOYSA-N
C8H19O4PS3
306.4
306.01831
1.9
118
313
0
0
6
9
16
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
t-Butylamine, N-methyl-N-nitroso-
2504-18-9
75,630
N-tert-butyl-N-methylnitrous amide
CC(C)(C)N(C)N=O
InChI=1S/C5H12N2O/c1-5(2,3)7(4)6-8/h1-4H3
YDNOESAJRGHRAE-UHFFFAOYSA-N
C5H12N2O
116.16
116.094963
0.8
32.7
84
0
0
3
1
8
null
null
0
1
1
1
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
Ethylene glycol, bis(trichloroacetate)
2514-53-6
17,284
2-(2,2,2-trichloroacetyl)oxyethyl 2,2,2-trichloroacetate
C(COC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
InChI=1S/C6H4Cl6O4/c7-5(8,9)3(13)15-1-2-16-4(14)6(10,11)12/h1-2H2
SSDZRWBPFCFZGB-UHFFFAOYSA-N
C6H4Cl6O4
352.8
351.821125
3.7
52.6
239
0
0
4
5
16
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Acetic acid, 2-butoxy-
2516-93-0
41,958
2-butoxyacetic acid
CCCCOCC(=O)O
InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)
AJQOASGWDCBKCJ-UHFFFAOYSA-N
C6H12O3
132.16
132.078644
0.9
46.5
80
0
1
3
5
9
null
null
0
0
0
0
0
0
0
1
0
0
0
1
0
0
0
0
1
0
0
0
Phosphorodithioic acid, O,O,S-triethyl ester
9/6/24
17,306
diethoxy-ethylsulfanyl-sulfanylidene-lambda5-phosphane
CCOP(=S)(OCC)SCC
InChI=1S/C6H15O2PS2/c1-4-7-9(10,8-5-2)11-6-3/h4-6H2,1-3H3
BZVCTTJRBWHTOF-UHFFFAOYSA-N
C6H15O2PS2
214.3
214.025109
2.8
75.9
131
0
0
4
6
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9,12-Octadecadienoic acid, (9Z,12E)-
2540-56-9
5,280,644
(9Z,11E)-octadeca-9,11-dienoic acid
CCCCCC/C=C/C=C\CCCCCCCC(=O)O
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-
JBYXPOFIGCOSSB-GOJKSUSPSA-N
C18H32O2
280.4
280.24023
7.1
37.3
267
0
1
2
14
20
null
null
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
Phosphorochloridic acid, diisopropyl ester
2574-25-6
164,989
2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
CC(C)OP(=O)(OC(C)C)Cl
InChI=1S/C6H14ClO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
GUFGWNUUDBGEGH-UHFFFAOYSA-N
C6H14ClO3P
200.6
200.036909
1.4
35.5
144
0
0
3
4
11
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Propionohydroxamic acid
2580-63-4
75,743
N-hydroxypropanamide
CCC(=O)NO
InChI=1S/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)
RSIPQHOWTCNEBI-UHFFFAOYSA-N
C3H7NO2
89.09
89.047678
-0.5
49.3
52
0
2
2
1
6
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Phosphorodithioic acid, O,O-diethyl S-((ethylsulfinyl)methyl) ester
3/6/88
17,424
diethoxy-(ethylsulfinylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CCOP(=S)(OCC)SCS(=O)CC
InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3
XRQHTUDGPWMPKX-UHFFFAOYSA-N
C7H17O3PS3
276.4
276.007745
3.5
112
212
0
0
6
8
14
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Phosphorodithioic acid, O,O-diethyl S-((ethylsulfonyl)methyl) ester
4/7/88
17,425
diethoxy-(ethylsulfonylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CCOP(=S)(OCC)SCS(=O)(=O)CC
InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3
YVPSNUIHHFTTRL-UHFFFAOYSA-N
C7H17O4PS3
292.4
292.00266
3.7
118
299
0
0
6
8
15
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Carbamic acid, acetyl-, ethyl ester
2597-54-8
17,436
ethyl N-acetylcarbamate
CCOC(=O)NC(=O)C
InChI=1S/C5H9NO3/c1-3-9-5(8)6-4(2)7/h3H2,1-2H3,(H,6,7,8)
CLLOFODTUXGHHT-UHFFFAOYSA-N
C5H9NO3
131.13
131.058243
0.1
55.4
121
0
1
3
2
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Propanenitrile, 2,3-dichloro-
2601-89-0
92,935
2,3-dichloropropanenitrile
C(C(C#N)Cl)Cl
InChI=1S/C3H3Cl2N/c4-1-3(5)2-6/h3H,1H2
RJJDLPQZNANQDQ-UHFFFAOYSA-N
C3H3Cl2N
123.97
122.964255
1.2
23.8
72
0
0
1
1
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1,3-Propanediol, 2-isopropyl-
2612-27-3
200,734
2-propan-2-ylpropane-1,3-diol
CC(C)C(CO)CO
InChI=1S/C6H14O2/c1-5(2)6(3-7)4-8/h5-8H,3-4H2,1-2H3
VVOISBSEMFDYNE-UHFFFAOYSA-N
C6H14O2
118.17
118.09938
0.4
40.5
48
0
2
2
3
8
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Glycinamide, N-acetyl-
2620-63-5
28,326
2-acetamidoacetamide
CC(=O)NCC(=O)N
InChI=1S/C4H8N2O2/c1-3(7)6-2-4(5)8/h2H2,1H3,(H2,5,8)(H,6,7)
WQELDIQOHGAHEM-UHFFFAOYSA-N
C4H8N2O2
116.12
116.058578
-1.8
72.2
111
0
2
2
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-Cysteine, S-ethyl-
2629-59-6
92,185
(2R)-2-amino-3-ethylsulfanylpropanoic acid
CCSC[C@@H](C(=O)O)N
InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
ULXKXLZEOGLCRJ-BYPYZUCNSA-N
C5H11NO2S
149.21
149.05105
-2.3
88.6
97
0
2
4
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
Acrolein, 3,3-dichloro-
2648-51-3
17,554
3,3-dichloroprop-2-enal
C(=C(Cl)Cl)C=O
InChI=1S/C3H2Cl2O/c4-3(5)1-2-6/h1-2H
YCOYDSQEOWWYDT-UHFFFAOYSA-N
C3H2Cl2O
124.95
123.94827
1.4
17.1
72
0
0
1
1
6
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Carbonic acid, dithio-, O-propyl ester, potassium salt
2720-67-4
23,691,005
potassium propoxymethanedithioate
CCCOC(=S)[S-].[K+]
InChI=1S/C4H8OS2.K/c1-2-3-5-4(6)7;/h2-3H2,1H3,(H,6,7);/q;+1/p-1
NZUFLKMNMAHESJ-UHFFFAOYSA-M
C4H7KOS2
174.3
173.957539
null
42.3
67
0
0
3
3
8
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Carbonic acid, dithio-, O-hexyl ester, potassium salt
2720-76-5
23,691,006
potassium hexoxymethanedithioate
CCCCCCOC(=S)[S-].[K+]
InChI=1S/C7H14OS2.K/c1-2-3-4-5-6-8-7(9)10;/h2-6H2,1H3,(H,9,10);/q;+1/p-1
ZTHBGWDIOJXYNC-UHFFFAOYSA-M
C7H13KOS2
216.4
216.004489
null
42.3
98
0
0
3
6
11
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Stannane, dibromodimethyl-
2767-47-7
165,027
dibromo(dimethyl)stannane
C[Sn](C)(Br)Br
InChI=1S/2CH3.2BrH.Sn/h2*1H3;2*1H;/q;;;;+2/p-2
DOHQOGRRQASQAR-UHFFFAOYSA-L
C2H6Br2Sn
308.59
309.78378
null
0
30
0
0
0
0
5
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Propionaldehyde, 3-ethoxy-
2806-85-1
17,755
3-ethoxypropanal
CCOCCC=O
InChI=1S/C5H10O2/c1-2-7-5-3-4-6/h4H,2-3,5H2,1H3
RKSGQXSDRYHVTM-UHFFFAOYSA-N
C5H10O2
102.13
102.06808
-0.1
26.3
43
0
0
2
4
7
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1,3-Propanediol, 2-tert-butyl-
5/8/19
100,226
2-tert-butylpropane-1,3-diol
CC(C)(C)C(CO)CO
InChI=1S/C7H16O2/c1-7(2,3)6(4-8)5-9/h6,8-9H,4-5H2,1-3H3
LQPVVSDKTCYYBZ-UHFFFAOYSA-N
C7H16O2
132.2
132.11503
0.8
40.5
69
0
2
2
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Acetic acid, (tetradecylthio)-
2921-20-2
114,924
2-tetradecylsulfanylacetic acid
CCCCCCCCCCCCCCSCC(=O)O
InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)
IPBCWPPBAWQYOO-UHFFFAOYSA-N
C16H32O2S
288.5
288.212301
7.1
62.6
195
0
1
3
15
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Phosphorocyanidic acid, O,O-diethyl ester
2942-58-7
76,257
diethoxyphosphorylformonitrile
CCOP(=O)(C#N)OCC
InChI=1S/C5H10NO3P/c1-3-8-10(7,5-6)9-4-2/h3-4H2,1-2H3
ZWWWLCMDTZFSOO-UHFFFAOYSA-N
C5H10NO3P
163.11
163.03983
0.3
59.3
173
0
0
4
4
10
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Stannane, tetraisopropyl-
2949-42-0
18,063
tetra(propan-2-yl)stannane
CC(C)[Sn](C(C)C)(C(C)C)C(C)C
InChI=1S/4C3H7.Sn/c4*1-3-2;/h4*3H,1-2H3;
NJASUIDIZMMYED-UHFFFAOYSA-N
C12H28Sn
291.06
292.121303
null
0
108
0
0
0
4
13
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Citric acid, lanthanum(3+) salt(1:1)
3002-52-6
87,302,278
2-hydroxypropane-1,2,3-tricarboxylic acid;lanthanum
C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[La]
InChI=1S/C6H8O7.La/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);
KDEIPINVCPEDHK-UHFFFAOYSA-N
C6H8LaO7
331.03
330.933366
null
132
227
0
4
7
5
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Neodymium citrate
3002-54-8
76,356
2-hydroxypropane-1,2,3-tricarboxylate;neodymium(3+)
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Nd+3]
InChI=1S/C6H8O7.Nd/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3
HSULNFGSJFUXON-UHFFFAOYSA-K
C6H5NdO7
333.34
330.91126
null
141
211
0
1
7
2
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Butyramidine, hydrochloride
3020-81-3
12,828,983
butanimidamide;hydrochloride
CCCC(=N)N.Cl
InChI=1S/C4H10N2.ClH/c1-2-3-4(5)6;/h2-3H2,1H3,(H3,5,6);1H
STYCVEYASXULRN-UHFFFAOYSA-N
C4H11ClN2
122.6
122.061076
null
49.9
49
0
3
1
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Ether, 1,3-butadienyl methyl
3036-66-6
5,462,719
(1E)-1-methoxybuta-1,3-diene
CO/C=C/C=C
InChI=1S/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3/b5-4+
KOCUMXQOUWPSLK-SNAWJCMRSA-N
C5H8O
84.12
84.057515
1.5
9.2
55
0
0
1
2
6
null
null
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Acrolein, diethylacetal
3054-95-3
62,477
3,3-diethoxyprop-1-ene
CCOC(C=C)OCC
InChI=1S/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3
MCIPQLOKVXSHTD-UHFFFAOYSA-N
C7H14O2
130.18
130.09938
1.4
18.5
65
0
0
2
5
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
L-Glutamine, N-ethyl-
3081-61-6
439,378
(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid
CCNC(=O)CC[C@@H](C(=O)O)N
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
DATAGRPVKZEWHA-YFKPBYRVSA-N
C7H14N2O3
174.2
174.100442
-3.6
92.4
170
0
3
4
5
12
null
214-216 °C
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
Isobutyl sulfoxide
3085-40-3
18,328
2-methyl-1-(2-methylpropylsulfinyl)propane
CC(C)CS(=O)CC(C)C
InChI=1S/C8H18OS/c1-7(2)5-10(9)6-8(3)4/h7-8H,5-6H2,1-4H3
MCDJZKPTBCWNSJ-UHFFFAOYSA-N
C8H18OS
162.3
162.107836
1.9
36.3
95
0
0
2
4
10
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
Ethanol, 2,2'-sulfinylbis-
3085-45-8
18,330
2-(2-hydroxyethylsulfinyl)ethanol
C(CS(=O)CCO)O
InChI=1S/C4H10O3S/c5-1-3-8(7)4-2-6/h5-6H,1-4H2
XHKPPUVICXLDRJ-UHFFFAOYSA-N
C4H10O3S
138.19
138.035065
-2.1
76.7
65
0
2
4
4
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Stannane, tributyl(oleoyloxy)-
3090-35-5
16,684,076
tributylstannyl (Z)-octadec-9-enoate
CCCCCCCC/C=C\CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC
InChI=1S/C18H34O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-4-2;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/q;;;;+1/p-1/b10-9-;;;;
VAFVPAKNJFBOFX-HKIWRJGFSA-M
C30H60O2Sn
571.5
572.361534
null
26.3
425
0
0
2
26
33
null
null
1
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
1
0
Stannane, (lauroyloxy)tributyl-
3090-36-6
16,683,295
tributylstannyl dodecanoate
CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC
InChI=1S/C12H24O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;3*1-3-4-2;/h2-11H2,1H3,(H,13,14);3*1,3-4H2,2H3;/q;;;;+1/p-1
HFFZSMFXOBHQLV-UHFFFAOYSA-M
C24H50O2Sn
489.4
490.283283
null
26.3
309
0
0
2
21
27
null
null
1
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
1
0
Hexanoic acid, 2-butyl-
3115-28-4
18,379
2-butylhexanoic acid
CCCCC(CCCC)C(=O)O
InChI=1S/C10H20O2/c1-3-5-7-9(10(11)12)8-6-4-2/h9H,3-8H2,1-2H3,(H,11,12)
KQYRYPXQPKPVSP-UHFFFAOYSA-N
C10H20O2
172.26
172.14633
3.2
37.3
113
0
1
2
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Phosphonium, tetrabutyl-, iodide
3115-66-0
201,022
tetrabutylphosphanium iodide
CCCC[P+](CCCC)(CCCC)CCCC.[I-]
InChI=1S/C16H36P.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
CCIYPTIBRAUPLQ-UHFFFAOYSA-M
C16H36IP
386.33
386.15994
null
0
116
0
0
1
12
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-Butanesulfonamide
4/5/44
18,460
butane-1-sulfonamide
CCCCS(=O)(=O)N
InChI=1S/C4H11NO2S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)
OVIZSQRQYWEGON-UHFFFAOYSA-N
C4H11NO2S
137.2
137.05105
0.2
68.5
133
0
1
3
3
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-Butanesulfonamide, 4-chloro-
6/7/44
18,461
4-chlorobutane-1-sulfonamide
C(CCCl)CS(=O)(=O)N
InChI=1S/C4H10ClNO2S/c5-3-1-2-4-9(6,7)8/h1-4H2,(H2,6,7,8)
JTGPQGWEMUOOCR-UHFFFAOYSA-N
C4H10ClNO2S
171.65
171.012077
0.2
68.5
148
0
1
3
4
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Propene, 1-nitro-
3156-70-5
637,919
(E)-1-nitroprop-1-ene
C/C=C/[N+](=O)[O-]
InChI=1S/C3H5NO2/c1-2-3-4(5)6/h2-3H,1H3/b3-2+
RIHXMHKNTLBIPJ-NSCUHMNNSA-N
C3H5NO2
87.08
87.032028
0.9
45.8
71
0
0
2
0
6
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1,3-Pentanediol
3174-67-2
151,085
pentane-1,3-diol
CCC(CCO)O
InChI=1S/C5H12O2/c1-2-5(7)3-4-6/h5-7H,2-4H2,1H3
RUOPINZRYMFPBF-UHFFFAOYSA-N
C5H12O2
104.15
104.08373
0.2
40.5
37
0
2
2
3
7
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Ethanol, 2,2'-((2-aminoethyl)imino)bis-
6/6/97
98,535
2-[2-aminoethyl(2-hydroxyethyl)amino]ethanol
C(CN(CCO)CCO)N
InChI=1S/C6H16N2O2/c7-1-2-8(3-5-9)4-6-10/h9-10H,1-7H2
CYOIAXUAIXVWMU-UHFFFAOYSA-N
C6H16N2O2
148.2
148.121178
-1.3
69.7
64
0
3
4
6
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Thiopyrophosphoric acid, tetrapropyl ester
3244-90-4
18,609
dipropoxyphosphinothioyloxy-dipropoxy-sulfanylidene-lambda5-phosphane
CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC
InChI=1S/C12H28O5P2S2/c1-5-9-13-18(20,14-10-6-2)17-19(21,15-11-7-3)16-12-8-4/h5-12H2,1-4H3
IIDFEIDMIKSJSV-UHFFFAOYSA-N
C12H28O5P2S2
378.4
378.08534
6
110
299
0
0
7
14
21
149 °C
170 °C at l.0 mm Hg (Technical product, 93-96% pure)
1
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
Stannane, acetoxytripropyl-
3267-78-5
16,682,972
tripropylstannyl acetate
CCC[Sn](CCC)(CCC)OC(=O)C
InChI=1S/3C3H7.C2H4O2.Sn/c3*1-3-2;1-2(3)4;/h3*1,3H2,2H3;1H3,(H,3,4);/q;;;;+1/p-1
LSBFRYCHYLHPSU-UHFFFAOYSA-M
C11H24O2Sn
307.02
308.079833
null
26.3
152
0
0
2
8
14
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
Thiocyanic acid, chloromethyl ester
3268-79-9
76,755
chloromethyl thiocyanate
C(SC#N)Cl
InChI=1S/C2H2ClNS/c3-1-5-2-4/h1H2
UXUCVNXUWOLPRU-UHFFFAOYSA-N
C2H2ClNS
107.56
106.959648
1.6
49.1
53
0
0
2
1
5
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Guanidine, (2-(diethylamino)ethyl)-, sulfate (1:1)
3272-63-7
230,052
2-[2-(diethylamino)ethyl]guanidine;sulfuric acid
CCN(CC)CCN=C(N)N.OS(=O)(=O)O
InChI=1S/C7H18N4.H2O4S/c1-3-11(4-2)6-5-10-7(8)9;1-5(2,3)4/h3-6H2,1-2H3,(H4,8,9,10);(H2,1,2,3,4)
WNPCZRJBOPAEFM-UHFFFAOYSA-N
C7H20N4O4S
256.33
256.120526
null
151
195
0
4
6
5
16
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
Hexanoic acid, 2-propyl-
3274-28-0
18,647
2-propylhexanoic acid
CCCCC(CCC)C(=O)O
InChI=1S/C9H18O2/c1-3-5-7-8(6-4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
HWXRWNDOEKHFTL-UHFFFAOYSA-N
C9H18O2
158.24
158.13068
3
37.3
110
0
1
2
6
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Propionic acid, 2,2,3-trichloro-
3278-46-4
18,660
2,2,3-trichloropropanoic acid
C(C(C(=O)O)(Cl)Cl)Cl
InChI=1S/C3H3Cl3O2/c4-1-3(5,6)2(7)8/h1H2,(H,7,8)
QZEKHJXYZSJVCL-UHFFFAOYSA-N
C3H3Cl3O2
177.41
175.919862
1.5
37.3
101
0
1
2
2
8
null
null
1
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
2-Butanone, 4-diethylamino-
3299-38-5
18,694
4-(diethylamino)butan-2-one
CCN(CC)CCC(=O)C
InChI=1S/C8H17NO/c1-4-9(5-2)7-6-8(3)10/h4-7H2,1-3H3
XLEOCTUCGZANAC-UHFFFAOYSA-N
C8H17NO
143.23
143.131014
0.7
20.3
97
0
0
2
5
10
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Succinic acid, mercapto-, diethyl ester, S-ester with O,S-dimethyl phosphorodithioate
12/5/44
91,529
diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate
CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)SC
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(13,14-3)18-4/h8H,5-7H2,1-4H3
LPQDGVLVYVULMX-UHFFFAOYSA-N
C10H19O6PS2
330.4
330.036068
1
130
349
0
0
8
11
19
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Propanedioic acid, methylene-, diethyl ester
3377-20-6
95,118
diethyl 2-methylidenepropanedioate
CCOC(=O)C(=C)C(=O)OCC
InChI=1S/C8H12O4/c1-4-11-7(9)6(3)8(10)12-5-2/h3-5H2,1-2H3
BQHDXNZNSPVVKB-UHFFFAOYSA-N
C8H12O4
172.18
172.073559
1.5
52.6
175
0
0
4
6
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
1-Butene, 4-isothiocyanato-
3386-97-8
76,922
4-isothiocyanatobut-1-ene
C=CCCN=C=S
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2
SKIHGKNFJKJXPX-UHFFFAOYSA-N
C5H7NS
113.18
113.02992
2.7
44.5
92
0
0
2
3
7
null
163.00 to 164.00 °C. @ 760.00 mm Hg
1
1
1
1
0
0
1
1
1
0
0
0
0
0
1
0
1
1
0
1
Serine, 2-methyl-
3398-40-1
94,309
2-amino-3-hydroxy-2-methylpropanoic acid
CC(CO)(C(=O)O)N
InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)
CDUUKBXTEOFITR-UHFFFAOYSA-N
C4H9NO3
119.12
119.058243
-3.9
83.6
103
0
3
4
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
tert-Butylamine, N-ethyl-N-nitroso-
3398-69-4
18,835
N-tert-butyl-N-ethylnitrous amide
CCN(C(C)(C)C)N=O
InChI=1S/C6H14N2O/c1-5-8(7-9)6(2,3)4/h5H2,1-4H3
AEMBWNDIEFEPTH-UHFFFAOYSA-N
C6H14N2O
130.19
130.110613
1.5
32.7
95
0
0
3
2
9
null
null
0
0
0
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Propane, 2-bromo-1,1-diethoxy-
3400-55-3
103,001
2-bromo-1,1-diethoxypropane
CCOC(C(C)Br)OCC
InChI=1S/C7H15BrO2/c1-4-9-7(6(3)8)10-5-2/h6-7H,4-5H2,1-3H3
AHIUAFXWZKCJLR-UHFFFAOYSA-N
C7H15BrO2
211.1
210.02554
2
18.5
72
0
0
2
5
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Butane, 1,2,3,4-tetrachloro-
3405-32-1
18,854
1,2,3,4-tetrachlorobutane
C(C(C(CCl)Cl)Cl)Cl
InChI=1S/C4H6Cl4/c5-1-3(7)4(8)2-6/h3-4H,1-2H2
IXZVKECRTHXEEW-UHFFFAOYSA-N
C4H6Cl4
195.9
195.919411
2.7
0
48
0
0
0
3
8
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Acetic acid, 1-methylhydrazide
3530-13-0
19,051
N-methylacetohydrazide
CC(=O)N(C)N
InChI=1S/C3H8N2O/c1-3(6)5(2)4/h4H2,1-2H3
XDIIJQFNVMXIJQ-UHFFFAOYSA-N
C3H8N2O
88.11
88.063663
-1
46.3
61
0
1
2
0
6
null
null
0
0
0
1
0
1
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Glycine, N-hydroxy-
3545-78-6
19,070
2-(hydroxyamino)acetic acid
C(C(=O)O)NO
InChI=1S/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)
NPWGWQRXHVJJRD-UHFFFAOYSA-N
C2H5NO3
91.07
91.026943
-3.3
69.6
52
0
3
4
2
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-Pentene, 1-chloro-5-methoxy-
3577-82-0
5,781,154
(E)-1-chloro-5-methoxypent-2-ene
COCC/C=C/CCl
InChI=1S/C6H11ClO/c1-8-6-4-2-3-5-7/h2-3H,4-6H2,1H3/b3-2+
SJZGFAXZLBJENP-NSCUHMNNSA-N
C6H11ClO
134.6
134.049843
1.4
9.2
61
0
0
1
4
8
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Propane, 1,1,1,3,3,3-hexachloro-
3607-78-1
19,215
1,1,1,3,3,3-hexachloropropane
C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI=1S/C3H2Cl6/c4-2(5,6)1-3(7,8)9/h1H2
BBEAZDGZMVABIC-UHFFFAOYSA-N
C3H2Cl6
250.8
249.825816
4.3
0
73
0
0
0
0
9
null
null
1
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Octanal, 3,7-dimethyl-7-ethoxy-
3613-33-0
160,707
7-ethoxy-3,7-dimethyloctanal
CCOC(C)(C)CCCC(C)CC=O
InChI=1S/C12H24O2/c1-5-14-12(3,4)9-6-7-11(2)8-10-13/h10-11H,5-9H2,1-4H3
JACNKCPPJDIHTK-UHFFFAOYSA-N
C12H24O2
200.32
200.17763
2.5
26.3
152
0
0
2
8
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Isobutyric acid, hydrazide
3619-17-8
19,239
2-methylpropanehydrazide
CC(C)C(=O)NN
InChI=1S/C4H10N2O/c1-3(2)4(7)6-5/h3H,5H2,1-2H3,(H,6,7)
PLNNJQXIITYYTN-UHFFFAOYSA-N
C4H10N2O
102.14
102.079313
-0.6
55.1
70
0
2
2
1
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Acetonitrile, 2(N-methyl-N-nitroso)amino-
3684-97-7
19,376
N-(cyanomethyl)-N-methylnitrous amide
CN(CC#N)N=O
InChI=1S/C3H5N3O/c1-6(5-7)3-2-4/h3H2,1H3
KJIVJRGXJXQEQK-UHFFFAOYSA-N
C3H5N3O
99.09
99.043262
0
56.5
102
0
0
4
1
7
null
null
0
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,2,3-Propanetriamine, N(sup 1),N(sup 3)-bis(2-ethylhexyl)-2-methyl-
3687-16-9
107,147
1-N,3-N-bis(2-ethylhexyl)-2-methylpropane-1,2,3-triamine
CCCCC(CC)CNCC(C)(CNCC(CC)CCCC)N
InChI=1S/C20H45N3/c1-6-10-12-18(8-3)14-22-16-20(5,21)17-23-15-19(9-4)13-11-7-2/h18-19,22-23H,6-17,21H2,1-5H3
STNVDPRWLDHKCY-UHFFFAOYSA-N
C20H45N3
327.6
327.361348
4.9
50.1
233
0
3
3
16
23
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Phosphorothioic acid, S-(2-aminoethyl) ester, monosodium salt
3724-89-8
16,219,168
null
C(CSP(=O)(O)O)N.[Na]
InChI=1S/C2H8NO3PS.Na/c3-1-2-8-7(4,5)6;/h1-3H2,(H2,4,5,6);
CHBZJNGATWGSMX-UHFFFAOYSA-N
C2H8NNaO3PS
180.12
179.986021
null
109
101
0
3
5
3
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Phosphorothioic acid, S-(((1-cyano-1-methyl-ethyl)carbamoyl)methyl) O,O-diethyl ester
3734-95-0
77,322
N-(2-cyanopropan-2-yl)-2-diethoxyphosphorylsulfanylacetamide
CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N
InChI=1S/C10H19N2O4PS/c1-5-15-17(14,16-6-2)18-7-9(13)12-10(3,4)8-11/h5-7H2,1-4H3,(H,12,13)
TWDJIKFUVRYBJF-UHFFFAOYSA-N
C10H19N2O4PS
294.31
294.080315
0.4
114
367
0
1
6
8
18
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-Propene, 3-bromo-1-chloro-
3737-00-6
6,433,386
(E)-3-bromo-1-chloroprop-1-ene
C(/C=C/Cl)Br
InChI=1S/C3H4BrCl/c4-2-1-3-5/h1,3H,2H2/b3-1+
AHUWMUAVZFJTOC-HNQUOIGGSA-N
C3H4BrCl
155.42
153.91849
1.9
0
33
0
0
0
1
5
null
null
0
0
0
1
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
1
Hexanoic acid, 3-methyl-
3780-58-3
95,315
3-methylhexanoic acid
CCCC(C)CC(=O)O
InChI=1S/C7H14O2/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
NZQMQVJXSRMTCJ-UHFFFAOYSA-N
C7H14O2
130.18
130.09938
2.1
37.3
88
0
1
2
4
9
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
Octan-1-ol, 5,5,6,6,7,7,8,8,8-nonafluoro-
2/7/92
2,769,661
5,5,6,6,7,7,8,8,8-nonafluorooctan-1-ol
C(CCO)CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C8H9F9O/c9-5(10,3-1-2-4-18)6(11,12)7(13,14)8(15,16)17/h18H,1-4H2
FROXCSGRCWYTIE-UHFFFAOYSA-N
C8H9F9O
292.14
292.050968
3.7
20.2
270
0
1
10
6
18
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
beta-Alanine, N,N-dimethyl-, methyl ester
6/3/53
199,226
methyl 3-(dimethylamino)propanoate
CN(C)CCC(=O)OC
InChI=1S/C6H13NO2/c1-7(2)5-4-6(8)9-3/h4-5H2,1-3H3
VSFJOMFYABROHQ-UHFFFAOYSA-N
C6H13NO2
131.17
131.094629
0.1
29.5
91
0
0
3
4
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Propionic acid, 2,2'-azobis(2-methyl-, diethyl ester
3879-07-0
107,185
ethyl 3-[(3-ethoxy-2-methyl-3-oxopropyl)diazenyl]-2-methylpropanoate
CCOC(=O)C(C)CN=NCC(C)C(=O)OCC
InChI=1S/C12H22N2O4/c1-5-17-11(15)9(3)7-13-14-8-10(4)12(16)18-6-2/h9-10H,5-8H2,1-4H3
ARPWRKXQMJBVJD-UHFFFAOYSA-N
C12H22N2O4
258.31
258.157957
1.8
77.3
264
0
0
6
10
18
null
null
0
1
0
1
0
0
0
0
1
0
0
0
1
0
0
1
0
0
0
0
3,5-Heptadien-2-one
3916-64-1
643,537
(3E,5E)-hepta-3,5-dien-2-one
C/C=C/C=C/C(=O)C
InChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-6H,1-2H3/b4-3+,6-5+
SWGLACWOVFCDQS-VNKDHWASSA-N
C7H10O
110.15
110.073165
1.4
17.1
120
0
0
1
2
8
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Ether, allyl vinyl
3917-15-5
221,523
3-ethenoxyprop-1-ene
C=CCOC=C
InChI=1S/C5H8O/c1-3-5-6-4-2/h3-4H,1-2,5H2
ZXABMDQSAABDMG-UHFFFAOYSA-N
C5H8O
84.12
84.057515
1.5
9.2
47
0
0
1
3
6
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Acetic acid, 2-aminooxy-, ethyl ester, hydrochloride
3919-73-1
12,283,957
ethyl 2-aminooxyacetate;hydrochloride
CCOC(=O)CON.Cl
InChI=1S/C4H9NO3.ClH/c1-2-7-4(6)3-8-5;/h2-3,5H2,1H3;1H
IKCYQNSSQXAQHC-UHFFFAOYSA-N
C4H10ClNO3
155.58
155.034921
null
61.6
73
0
2
4
4
9
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-Propanol, 1,3-diethoxy-
4043-59-8
77,664
1,3-diethoxypropan-2-ol
CCOCC(COCC)O
InChI=1S/C7H16O3/c1-3-9-5-7(8)6-10-4-2/h7-8H,3-6H2,1-2H3
WIHIUTUAHOZVLE-UHFFFAOYSA-N
C7H16O3
148.2
148.109944
0
38.7
57
0
1
3
6
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
D-erythro-Hexosulose, 3-deoxy-
4084-27-9
114,839
(4S,5R)-4,5,6-trihydroxy-2-oxohexanal
C([C@@H]([C@@H](CO)O)O)C(=O)C=O
InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1
ZGCHLOWZNKRZSN-NTSWFWBYSA-N
C6H10O5
162.14
162.052823
-2.4
94.8
144
0
3
5
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-Propanethiol, 1-amino-, hydrochloride
4146-16-1
145,727
1-aminopropane-2-thiol;hydrochloride
CC(CN)S.Cl
InChI=1S/C3H9NS.ClH/c1-3(5)2-4;/h3,5H,2,4H2,1H3;1H
HCZBCEYVAPRCDV-UHFFFAOYSA-N
C3H10ClNS
127.64
127.022248
null
27
22
0
3
2
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Succinic acid, dihydrazide
4146-43-4
72,491
butanedihydrazide
C(CC(=O)NN)C(=O)NN
InChI=1S/C4H10N4O2/c5-7-3(9)1-2-4(10)8-6/h1-2,5-6H2,(H,7,9)(H,8,10)
HCOMFAYPHBFMKU-UHFFFAOYSA-N
C4H10N4O2
146.15
146.080376
-2.8
110
119
0
4
4
3
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Hexanamide, 2-ethyl-
4164-92-5
20,125
2-ethylhexanamide
CCCCC(CC)C(=O)N
InChI=1S/C8H17NO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
GMORVOQOIHISPT-UHFFFAOYSA-N
C8H17NO
143.23
143.131014
2
43.1
101
0
1
1
5
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Butanoic acid, 2-chloro-
4170-24-5
20,137
2-chlorobutanoic acid
CCC(C(=O)O)Cl
InChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
RVBUZBPJAGZHSQ-UHFFFAOYSA-N
C4H7ClO2
122.55
122.013457
1.3
37.3
72
0
1
2
2
7
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1-Pentyn-3-ol
4187-86-4
92,981
pent-1-yn-3-ol
CCC(C#C)O
InChI=1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3
LBSKEFWQPNVWTP-UHFFFAOYSA-N
C5H8O
84.12
84.057515
0.6
20.2
67
0
1
1
1
6
null
null
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Acrylic acid, 2-(bromomethyl)-, methyl ester
4224-69-5
521,093
methyl 2-(bromomethyl)prop-2-enoate
COC(=O)C(=C)CBr
InChI=1S/C5H7BrO2/c1-4(3-6)5(7)8-2/h1,3H2,2H3
CFTUQSLVERGMHL-UHFFFAOYSA-N
C5H7BrO2
179.01
177.96294
1.3
26.3
109
0
0
2
3
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Propane, 1,1'-sulfinylbis-
4253-91-2
20,252
1-propylsulfinylpropane
CCCS(=O)CCC
InChI=1S/C6H14OS/c1-3-5-8(7)6-4-2/h3-6H2,1-2H3
BQCCJWMQESHLIT-UHFFFAOYSA-N
C6H14OS
134.24
134.076536
1
36.3
62
0
0
2
4
8
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
1,2-Propanediol, (2S)-
4254-15-3
439,846
(2S)-propane-1,2-diol
C[C@@H](CO)O
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
DNIAPMSPPWPWGF-VKHMYHEASA-N
C3H8O2
76.09
76.052429
-0.9
40.5
20
0
2
2
1
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Phosphonium, tetraethyl-, iodide
4317-06-0
199,508
tetraethylphosphanium iodide
CC[P+](CC)(CC)CC.[I-]
InChI=1S/C8H20P.HI/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1
WKSYTZHMRBAPAO-UHFFFAOYSA-M
C8H20IP
274.12
274.03474
null
0
47
0
0
1
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Pseudourea, 2-methyl-2-thio-, hydriodide
4338-95-8
197,812
methyl carbamimidothioate;hydroiodide
CSC(=N)N.I
InChI=1S/C2H6N2S.HI/c1-5-2(3)4;/h1H3,(H3,3,4);1H
LFXAECSQJSRSTP-UHFFFAOYSA-N
C2H7IN2S
218.06
217.93747
null
75.2
42
0
3
2
1
6
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Butanenitrile, 3-hydroxy-
6/3/68
107,273
3-hydroxybutanenitrile
CC(CC#N)O
InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3
BYJAJQGCMSBKPB-UHFFFAOYSA-N
C4H7NO
85.1
85.052764
-0.3
44
70
0
1
2
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-Propenoic acid, 2-(hydroxymethyl)-
4370-80-3
199,534
2-(hydroxymethyl)prop-2-enoic acid
C=C(CO)C(=O)O
InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h5H,1-2H2,(H,6,7)
AAMTXHVZOHPPQR-UHFFFAOYSA-N
C4H6O3
102.09
102.031694
-0.5
57.5
95
0
2
3
2
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Hexanoic acid, 2-isopropyl-5-methyl-
4384-07-0
20,404
5-methyl-2-propan-2-ylhexanoic acid
CC(C)CCC(C(C)C)C(=O)O
InChI=1S/C10H20O2/c1-7(2)5-6-9(8(3)4)10(11)12/h7-9H,5-6H2,1-4H3,(H,11,12)
ZOINHQMIOAPOSQ-UHFFFAOYSA-N
C10H20O2
172.26
172.14633
3.3
37.3
139
0
1
2
5
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Phosphinecarboxylic acid, dihydroxy-, oxide
4428-95-9
3,415
phosphonoformic acid
C(=O)(O)P(=O)(O)O
InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)
ZJAOAACCNHFJAH-UHFFFAOYSA-N
CH3O5P
126.01
125.97181
-2
94.8
120
0
3
5
1
7
null
null
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
Butane, 1-isothiocyanato-4-(methylthio)-
4430-36-8
78,160
1-isothiocyanato-4-methylsulfanylbutane
CSCCCCN=C=S
InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
IHQDGXUYTSZGOG-UHFFFAOYSA-N
C6H11NS2
161.3
161.033292
3
69.8
97
0
0
3
5
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Hexane, 1-isothiocyanato-6-(methylthio)-
4430-39-1
165,224
1-isothiocyanato-6-methylsulfanylhexane
CSCCCCCCN=C=S
InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3
YIBXPFAXPUDDTK-UHFFFAOYSA-N
C8H15NS2
189.3
189.064592
3.7
69.8
119
0
0
3
7
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
1
0
1
1
0
1
Butane, 1-isothiocyanato-4-(methylsulfinyl)-
4478-93-7
5,350
1-isothiocyanato-4-methylsulfinylbutane
CS(=O)CCCCN=C=S
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
SUVMJBTUFCVSAD-UHFFFAOYSA-N
C6H11NOS2
177.3
177.028206
1.4
80.7
152
0
0
4
5
10
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Hydroxylamine, N,O-dicarbamoyl-
4543-62-8
145,754
(carbamoylamino) carbamate
C(=O)(N)NOC(=O)N
InChI=1S/C2H5N3O3/c3-1(6)5-8-2(4)7/h(H2,4,7)(H3,3,5,6)
XCGWUIXOGKKOEY-UHFFFAOYSA-N
C2H5N3O3
119.08
119.033091
-1.5
107
111
0
3
3
2
8
null
null
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
Dodecanedinitrile
4543-66-2
78,301
dodecanedinitrile
C(CCCCCC#N)CCCCC#N
InChI=1S/C12H20N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-10H2
AVQYXBDAZWIFTO-UHFFFAOYSA-N
C12H20N2
192.3
192.162649
2.8
47.6
179
0
0
2
9
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1-Butanol, 4-(butylamino)-
4543-95-7
20,669
4-(butylamino)butan-1-ol
CCCCNCCCCO
InChI=1S/C8H19NO/c1-2-3-6-9-7-4-5-8-10/h9-10H,2-8H2,1H3
OPUJAKVDYGQVHP-UHFFFAOYSA-N
C8H19NO
145.24
145.146664
1.6
32.3
57
0
2
2
7
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
Allylamine, N-methyl-N-nitroso-
4549-43-3
20,679
N-methyl-N-prop-2-enylnitrous amide
CN(CC=C)N=O
InChI=1S/C4H8N2O/c1-3-4-6(2)5-7/h3H,1,4H2,2H3
OWSNZTOUPZXKPJ-UHFFFAOYSA-N
C4H8N2O
100.12
100.063663
0.8
32.7
72
0
0
3
2
7
null
null
0
0
0
1
0
1
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Acetamide, 2-hydrazino-, hydrochloride
4666-66-4
20,791
2-hydrazinylacetamide;hydrochloride
C(C(=O)N)NN.Cl
InChI=1S/C2H7N3O.ClH/c3-2(6)1-5-4;/h5H,1,4H2,(H2,3,6);1H
LTKOCJDJKZTTNX-UHFFFAOYSA-N
C2H8ClN3O
125.56
125.03559
null
81.1
52
0
4
3
2
7
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,2-Propanediol, 3-bromo-
4704-77-2
20,827
3-bromopropane-1,2-diol
C(C(CBr)O)O
InChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
SIBFQOUHOCRXDL-UHFFFAOYSA-N
C3H7BrO2
154.99
153.96294
-0.3
40.5
32
0
2
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
Urea, chloroacetyl-
4791-21-3
78,516
N-carbamoyl-2-chloroacetamide
C(C(=O)NC(=O)N)Cl
InChI=1S/C3H5ClN2O2/c4-1-2(7)6-3(5)8/h1H2,(H3,5,6,7,8)
UIXTUDLFNOIGRA-UHFFFAOYSA-N
C3H5ClN2O2
136.54
136.003955
-0.1
72.2
114
0
2
2
1
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Sulfonium, trimethyl-, chloride, S-oxide
5034-06-0
197,819
null
C[S+](=O)(C)C.[Cl-]
InChI=1S/C3H9OS.ClH/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1
KQYWHJICYXXDSQ-UHFFFAOYSA-M
C3H9ClOS
128.62
128.006264
null
18.1
53
0
0
2
0
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1