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
NEODYMIUM TRIS(2,2,6,6-TETRAMETHYL-3,5-HEPTANEDIONATE)
015492-47-4
6,008,128
tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);neodymium
CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.[Nd]
InChI=1S/3C11H20O2.Nd/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/b3*8-7-;
WCCMEVRVLBRPNG-LWTKGLMZSA-N
C33H60NdO6
697.1
694.34672
null
112
801
0
3
6
9
40
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM TETRACYANOPALLADATE (III), TRIHYDRATE
014516-46-2
167,107
dipotassium;palladium(2+);tetracyanide
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[K+].[K+].[Pd+2]
InChI=1S/4CN.2K.Pd/c4*1-2;;;/q4*-1;2*+1;+2
IYDMNMSJMUMQBP-UHFFFAOYSA-N
C4K2N4Pd
288.69
287.84319
null
95.2
10
0
0
8
0
11
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
O,O'-DIETHYL METHYLPHOSPHONOTHIOATE
006996-81-2
23,426
diethoxy-methyl-sulfanylidene-lambda5-phosphane
CCOP(=S)(C)OCC
InChI=1S/C5H13O2PS/c1-4-6-8(3,9)7-5-2/h4-5H2,1-3H3
GEDUXIUTPVHAAV-UHFFFAOYSA-N
C5H13O2PS
168.2
168.037388
1.9
50.6
106
0
0
3
4
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
N,N-DIMETHYLPROPIONAMIDE
000758-96-3
12,965
N,N-dimethylpropanamide
CCC(=O)N(C)C
InChI=1S/C5H11NO/c1-4-5(7)6(2)3/h4H2,1-3H3
MBHINSULENHCMF-UHFFFAOYSA-N
C5H11NO
101.15
101.084064
-0.1
20.3
68
0
0
1
1
7
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
D-GLUCOSE U-13C6
110187-42-3
66,509,130
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexanal
[13CH2]([13C@H]([13C@H]([13C@@H]([13C@H]([13CH]=O)O)O)O)O)O
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
GZCGUPFRVQAUEE-AEKYUDOOSA-N
C6H12O6
186.11
186.083517
-2.9
118
138
0
5
6
5
12
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,2-BIS(BROMOMETHYL)-1-BROMOBUTANE
006974-30-7
229,500
1-bromo-2,2-bis(bromomethyl)butane
CCC(CBr)(CBr)CBr
InChI=1S/C6H11Br3/c1-2-6(3-7,4-8)5-9/h2-5H2,1H3
HUUMSZPUWMAIHD-UHFFFAOYSA-N
C6H11Br3
322.86
321.83904
3.5
0
60
0
0
0
4
9
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
NITROSONIUM HEXAFLUOROANTIMONATE
016941-06-3
16,717,643
azanylidyneoxidanium;hexafluoroantimony(1-)
N#[O+].F[Sb-](F)(F)(F)(F)F
InChI=1S/6FH.NO.Sb/c;;;;;;1-2;/h6*1H;;/q;;;;;;+1;+5/p-6
AMGJCGWYCZRXHS-UHFFFAOYSA-H
F6NOSb
265.757
264.89222
null
24.8
72
0
0
8
0
9
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
SILVER CYANATE
003315-16-0
516,935
cyanic acid;silver
C(#N)O.[Ag]
InChI=1S/CHNO.Ag/c2-1-3;/h3H;
VAQVDZZAAMAZAO-UHFFFAOYSA-N
CHAgNO
150.893
149.91091
null
44
34
0
1
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
CHROMIUM(III) CHLORIDE HYDRATE
085017-78-3
16,211,596
trichlorochromium;hydrate
O.Cl[Cr](Cl)Cl
InChI=1S/3ClH.Cr.H2O/h3*1H;;1H2/q;;;+3;/p-3
KAVBMPSEABAPIE-UHFFFAOYSA-K
Cl3CrH2O
176.37
174.857627
null
1
8
0
1
1
0
5
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TRIBUTYLMETHYLAMMONIUM CHLORIDE
056375-79-2
91,822
tributyl(methyl)azanium chloride
CCCC[N+](C)(CCCC)CCCC.[Cl-]
InChI=1S/C13H30N.ClH/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1
IPILPUZVTYHGIL-UHFFFAOYSA-M
C13H30ClN
235.84
235.206678
null
0
98
0
0
1
9
15
null
null
1
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
PENTAERYTHRITOL TETRAKIS(3-MERCAPTOPROPIONATE)
007575-23-7
82,056
[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
C(CS)C(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChI=1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2
JOBBTVPTPXRUBP-UHFFFAOYSA-N
C17H28O8S4
488.7
488.066703
0.8
109
436
0
4
12
20
29
null
null
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
1
BARIUM COPPER YTTRIUM OXIDE
107539-20-8
6,337,927
null
O.[Cu].[Y].[Ba]
InChI=1S/Ba.Cu.H2O.Y/h;;1H2;
DRRYUYDUUMXTQQ-UHFFFAOYSA-N
BaCuH2OY
307.79
307.751247
null
1
0
0
1
1
0
4
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CADMIUM ACETATE HYDRATE
089759-80-8
24,836,120
cadmium(2+);diacetate;hydrate
CC(=O)[O-].CC(=O)[O-].O.[Cd+2]
InChI=1S/2C2H4O2.Cd.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2
KJNYWDYNPPTGLP-UHFFFAOYSA-L
C4H8CdO5
248.52
249.940538
null
81.3
25
0
1
5
0
10
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
N(ALPHA),N(ALPHA)-BIS(CARBOXYMETHYL)-L-LYSINE HYDRATE
113231-05-3
7,019,830
(2S)-6-amino-2-[bis(carboxymethyl)amino]hexanoic acid
C(CCN)C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
InChI=1S/C10H18N2O6/c11-4-2-1-3-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18)/t7-/m0/s1
SYFQYGMJENQVQT-ZETCQYMHSA-N
C10H18N2O6
262.26
262.116486
-5.3
141
291
0
4
8
10
18
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,9-NONANEDITHIOL
003489-28-9
248,488
nonane-1,9-dithiol
C(CCCCS)CCCCS
InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2
GJRCLMJHPWCJEI-UHFFFAOYSA-N
C9H20S2
192.4
192.100643
3.9
2
56
0
2
2
8
11
null
116.00 °C. @ 0.10 mm Hg
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ISOPROPYLAMINE HYDROCHLORIDE
015572-56-2
6,432,137
propan-2-amine;hydrochloride
CC(C)N.Cl
InChI=1S/C3H9N.ClH/c1-3(2)4;/h3H,4H2,1-2H3;1H
ISYORFGKSZLPNW-UHFFFAOYSA-N
C3H10ClN
95.57
95.050177
null
26
10
0
2
1
0
5
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIETHYLCARBAMOYL CHLORIDE
000088-10-8
6,916
N,N-diethylcarbamoyl chloride
CCN(CC)C(=O)Cl
InChI=1S/C5H10ClNO/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3
OFCCYDUUBNUJIB-UHFFFAOYSA-N
C5H10ClNO
135.59
135.045092
1.4
20.3
80
0
0
1
2
8
163 - 172 °C
186 °C
0
0
1
1
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LITHIUM ACETATE
000546-89-4
3,474,584
lithium acetate
[Li+].CC(=O)[O-]
InChI=1S/C2H4O2.Li/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
XIXADJRWDQXREU-UHFFFAOYSA-M
C2H3LiO2
66
66.029308
null
40.1
34
0
0
2
0
5
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
(Z)-1-PROPENE-1,2,3-TRICARBOXYLIC ACID
000585-84-2
643,757
(Z)-prop-1-ene-1,2,3-tricarboxylic acid
C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
GTZCVFVGUGFEME-IWQZZHSRSA-N
C6H6O6
174.11
174.016438
-1
112
251
0
3
6
4
12
null
542.00 to 543.00 °C. @ 760.00 mm Hg
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4-PENTENENITRILE
000592-51-8
11,604
pent-4-enenitrile
C=CCCC#N
InChI=1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2
CFEYBLWMNFZOPB-UHFFFAOYSA-N
C5H7N
81.12
81.057849
1
23.8
75
0
0
1
2
6
null
140 °C
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
N-ETHYLACETAMIDE
000625-50-3
12,253
N-ethylacetamide
CCNC(=O)C
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
PMDCZENCAXMSOU-UHFFFAOYSA-N
C4H9NO
87.12
87.068414
-0.1
29.1
51
0
1
1
1
6
null
205.00 °C. @ 760.00 mm Hg
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CARBAMIMIDOTHIOIC ACID, METHYL ESTER, SULFATE (2:1)
000867-44-7
13,347
methyl carbamimidothioate;sulfuric acid
CSC(=N)N.CSC(=N)N.OS(=O)(=O)O
InChI=1S/2C2H6N2S.H2O4S/c2*1-5-2(3)4;1-5(2,3)4/h2*1H3,(H3,3,4);(H2,1,2,3,4)
BZZXQZOBAUXLHZ-UHFFFAOYSA-N
C4H14N4O4S3
278.4
278.017719
null
233
124
0
6
8
2
15
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
PROPANAMIDE, N,N-DIETHYL-
001114-51-8
66,191
N,N-diethylpropanamide
CCC(=O)N(CC)CC
InChI=1S/C7H15NO/c1-4-7(9)8(5-2)6-3/h4-6H2,1-3H3
YKOQQFDCCBKROY-UHFFFAOYSA-N
C7H15NO
129.2
129.115364
0.9
20.3
86
0
0
1
3
9
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TERT-BUTYL CYANOACETATE
001116-98-9
70,693
tert-butyl 2-cyanoacetate
CC(C)(C)OC(=O)CC#N
InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
BFNYNEMRWHFIMR-UHFFFAOYSA-N
C7H11NO2
141.17
141.078979
1
50.1
170
0
0
3
3
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,1,1,3,3,3-HEXAFLUORO-2-METHYL-2-PROPANOL
001515-14-6
73,936
1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol
CC(C(F)(F)F)(C(F)(F)F)O
InChI=1S/C4H4F6O/c1-2(11,3(5,6)7)4(8,9)10/h11H,1H3
FQDXJYBXPOMIBX-UHFFFAOYSA-N
C4H4F6O
182.06
182.016634
1.8
20.2
130
0
1
7
0
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-METHYLENE-PENTANEDINITRILE
001572-52-7
74,080
2-methylidenepentanedinitrile
C=C(CCC#N)C#N
InChI=1S/C6H6N2/c1-6(5-8)3-2-4-7/h1-3H2
NGCJVMZXRCLPRQ-UHFFFAOYSA-N
C6H6N2
106.13
106.053098
0.5
47.6
173
0
0
2
2
8
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
SILVER THIOCYANATE
001701-93-5
74,345
silver thiocyanate
C(#N)[S-].[Ag+]
InChI=1S/CHNS.Ag/c2-1-3;/h3H;/q;+1/p-1
RHUVFRWZKMEWNS-UHFFFAOYSA-M
CAgNS
165.95
164.88024
null
24.8
31
0
0
2
0
4
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1,2,3,4-BUTANETETRACARBOXYLIC ACID
001703-58-8
15,560
butane-1,2,3,4-tetracarboxylic acid
C(C(C(CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI=1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
GGAUUQHSCNMCAU-UHFFFAOYSA-N
C8H10O8
234.16
234.037567
-1.7
149
288
0
4
8
7
16
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3-BROMOPROPANOIC ACID METHYL ESTER
003395-91-3
76,934
methyl 3-bromopropanoate
COC(=O)CCBr
InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
KQEVIFKPZOGBMZ-UHFFFAOYSA-N
C4H7BrO2
167
165.96294
0.8
26.3
62
0
0
2
3
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-PENTADECAFLUOROOCTYL ESTER METHACRYLIC ACID
003934-23-4
77,532
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methylprop-2-enoate
CC(=C)C(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C12H7F15O2/c1-4(2)5(28)29-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1,3H2,2H3
RUEKTOVLVIXOHT-UHFFFAOYSA-N
C12H7F15O2
468.16
468.020652
6.2
26.3
646
0
0
17
9
29
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-ETHENYLACETAMIDE
005202-78-8
78,875
N-ethenylacetamide
CC(=O)NC=C
InChI=1S/C4H7NO/c1-3-5-4(2)6/h3H,1H2,2H3,(H,5,6)
RQAKESSLMFZVMC-UHFFFAOYSA-N
C4H7NO
85.1
85.052764
0
29.1
67
0
1
1
1
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
6-BROMOHEXANENITRILE
006621-59-6
81,093
6-bromohexanenitrile
C(CCC#N)CCBr
InChI=1S/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2
PHOSWLARCIBBJZ-UHFFFAOYSA-N
C6H10BrN
176.05
174.99966
1.7
23.8
81
0
0
1
4
8
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
IRIDIUM TRICHLORIDE
010025-83-9
25,563
trichloroiridium
Cl[Ir](Cl)Cl
InChI=1S/3ClH.Ir/h3*1H;/q;;;+3/p-3
DANYXEHCMQHDNX-UHFFFAOYSA-K
Cl3Ir
298.57
297.86948
null
0
8
0
0
0
0
4
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
IRIDIUM(IV) CHLORIDE
010025-97-5
24,815
tetrachloroiridium
Cl[Ir](Cl)(Cl)Cl
InChI=1S/4ClH.Ir/h4*1H;/q;;;;+4/p-4
CALMYRPSSNRCFD-UHFFFAOYSA-J
Cl4Ir
334
334.83538
null
0
19
0
0
0
0
5
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CERIUM FLUORIDE (CEF4)
010060-10-3
82,331
tetrafluorocerium
F[Ce](F)(F)F
InChI=1S/Ce.4FH/h;4*1H/q+4;;;;/p-4
SWURHZJFFJEBEE-UHFFFAOYSA-J
CeF4
216.11
215.89906
null
0
19
0
0
4
0
5
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BARIUM BORIDE (BAB6), (OC-6-11)-
012046-08-1
6,336,903
null
[B].[B].[B].[B].[B].[B].[Ba]
InChI=1S/6B.Ba
DBNPLCUZNLSUCT-UHFFFAOYSA-N
B6Ba
202.2
202.96471
null
0
0
0
0
0
0
7
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TUNGSTIC ACID, DISODIUM SALT
013472-45-2
26,052
disodium;dioxido(dioxo)tungsten
[O-][W](=O)(=O)[O-].[Na+].[Na+]
InChI=1S/2Na.4O.W/q2*+1;;;2*-1;
XMVONEAAOPAGAO-UHFFFAOYSA-N
Na2O4W
293.82
293.91013
null
80.3
62
0
0
4
0
7
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-CHLORO-2-PROPANOL 2,2',2''-PHOSPHATE
013674-84-5
26,176
tris(1-chloropropan-2-yl) phosphate
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
KVMPUXDNESXNOH-UHFFFAOYSA-N
C9H18Cl3O4P
327.6
326.000829
2.6
44.8
216
0
0
4
9
17
greater than 200 °F (NTP, 1992)
235-248 °C
0
0
0
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
TERBIUM FLUORIDE
013708-63-9
83,673
trifluoroterbium
F[Tb](F)F
InChI=1S/3FH.Tb/h3*1H;/q;;;+3/p-3
LKNRQYTYDPPUOX-UHFFFAOYSA-K
F3Tb
215.92056
215.92056
null
0
8
0
0
3
0
4
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ALPHA-METHYL-OMEGA-(2-PROPENYLOXY)POLY(OXY-1,2-ETHANEDIYL)
027252-80-8
639,880
3-(2-methoxyethoxy)prop-1-ene
COCCOCC=C
InChI=1S/C6H12O2/c1-3-4-8-6-5-7-2/h3H,1,4-6H2,2H3
GSOBBSPKPFHUCK-UHFFFAOYSA-N
C6H12O2
116.16
116.08373
0.6
18.5
52
0
0
2
5
8
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3-MERCAPTOPROPANOIC ACID, 2-ETHYL-2-((3-MERCAPTO-1-OXOPROPOXY)METHYL)-1,3-PROPANEDIYL ESTER
033007-83-9
118,379
2,2-bis(3-sulfanylpropanoyloxymethyl)butyl 3-sulfanylpropanoate
CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChI=1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3
IMQFZQVZKBIPCQ-UHFFFAOYSA-N
C15H26O6S3
398.6
398.089152
1.6
81.9
348
0
3
9
16
24
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIS(2,4-PENTANEDIONATO)INDIUM
014405-45-9
6,433,601
indium(3+);tris((Z)-4-oxopent-2-en-2-olate)
C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[In+3]
InChI=1S/3C5H8O2.In/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-;
SKWCWFYBFZIXHE-LNTINUHCSA-K
C15H21InO6
412.14
412.037692
null
120
90
0
0
6
3
22
null
null
0
1
1
1
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato)cerium(IV)
018960-54-8
425,541
cerium;tetrakis(2,2,6,6-tetramethylheptane-3,5-dione)
CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC(C)(C)C(=O)CC(=O)C(C)(C)C.[Ce]
InChI=1S/4C11H20O2.Ce/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;/h4*7H2,1-6H3;
JPCVCRISNDSDBB-UHFFFAOYSA-N
C44H80CeO8
877.2
876.49077
null
137
964
0
0
8
8
53
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-Oxooctanoic Acid
000328-51-8
67,600
2-oxooctanoic acid
CCCCCCC(=O)C(=O)O
InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
GPPUPQFYDYLTIY-UHFFFAOYSA-N
C8H14O3
158.19
158.094294
2.1
54.4
140
0
1
3
6
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CITRACONIC ACID
000498-23-7
643,798
(Z)-2-methylbut-2-enedioic acid
C/C(=C/C(=O)O)/C(=O)O
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
HNEGQIOMVPPMNR-IHWYPQMZSA-N
C5H6O4
130.1
130.026609
-0.1
74.6
168
0
2
4
2
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
IRIDIUM CARBONYL
011065-24-0
11,967,617
carbon monoxide;tetrakis(iridium)
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ir].[Ir].[Ir].[Ir]
InChI=1S/12CO.4Ir/c12*1-2;;;;
XWDKRVSSHIJNJP-UHFFFAOYSA-N
C12Ir4O12
1,104.99
1,105.78834
null
12
10
0
0
12
0
28
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
D-(-)-3-PHOSPHOGLYCERIC ACID BARIUM SALT
086879-11-0
44,630,428
barium(2+);[(2R)-2-carboxy-2-hydroxyethyl] phosphate
C([C@H](C(=O)O)O)OP(=O)([O-])[O-].[Ba+2]
InChI=1S/C3H7O7P.Ba/c4-2(3(5)6)1-10-11(7,8)9;/h2,4H,1H2,(H,5,6)(H2,7,8,9);/q;+2/p-2/t2-;/m1./s1
IAFYHPGYCIOBCG-HSHFZTNMSA-L
C3H5BaO7P
321.37
321.882537
null
130
171
0
2
7
3
12
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TIN(IV) ACETATE
002800-96-6
9,863,446
tin(4+) tetraacetate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Sn+4]
InChI=1S/4C2H4O2.Sn/c4*1-2(3)4;/h4*1H3,(H,3,4);/q;;;;+4/p-4
YJGJRYWNNHUESM-UHFFFAOYSA-J
C8H12O8Sn
354.89
355.95542
null
161
25
0
0
8
0
17
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
COBALT(II) CARBONATE HYDRATE
057454-67-8
16,211,458
cobalt(2+);carbonate;hydrate
C(=O)([O-])[O-].O.[Co+2]
InChI=1S/CH2O3.Co.H2O/c2-1(3)4;;/h(H2,2,3,4);;1H2/q;+2;/p-2
JLAIPADPFFTYLP-UHFFFAOYSA-L
CH2CoO4
136.96
136.928502
null
64.2
18
0
1
4
0
6
null
null
0
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
1
1
0
1
4-CYANO-4-(DODECYLSULFANYLTHIOCARBONYL)SULFANYLPENTANOIC ACID
870196-80-8
57,354,956
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CCCCCCCCCCCCSC(=S)SC(C)(CCC(=O)O)C#N
InChI=1S/C19H33NO2S3/c1-3-4-5-6-7-8-9-10-11-12-15-24-18(23)25-19(2,16-20)14-13-17(21)22/h3-15H2,1-2H3,(H,21,22)
RNTXYZIABJIFKQ-UHFFFAOYSA-N
C19H33NO2S3
403.7
403.167343
7.6
144
434
0
1
6
17
25
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ETHYLENE GLYCOL-D6 (D, 98%)
015054-86-1
2,733,139
1,1,2,2-tetradeuterio-1,2-dideuteriooxyethane
[2H]C([2H])(C([2H])([2H])O[2H])O[2H]
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/i1D2,2D2,3D,4D
LYCAIKOWRPUZTN-UFSLNRCZSA-N
C2H6O2
68.1
68.07444
-1.4
40.5
6
0
2
2
1
4
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CALCIUM THIOCYANATE TETRAHYDRATE
065114-14-9
71,311,243
calcium;dithiocyanate;tetrahydrate
C(#N)[S-].C(#N)[S-].O.O.O.O.[Ca+2]
InChI=1S/2CHNS.Ca.4H2O/c2*2-1-3;;;;;/h2*3H;;4*1H2/q;;+2;;;;/p-2
HOQNOUSJUGLELS-UHFFFAOYSA-L
C2H8CaN2O4S2
228.3
227.95514
null
53.6
80
0
4
8
0
11
null
null
0
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
DISODIUM DIMERCAPTOMALEONITRILE
005466-54-6
56,924,615
null
C(#N)/C(=C(\C#N)/S)/S.[Na].[Na]
InChI=1S/C4H2N2S2.2Na/c5-1-3(7)4(8)2-6;;/h7-8H;;/b4-3-;;
VRXXGEDHLLZAIP-GSBNXNDCSA-N
C4H2N2Na2S2
188.2
187.945479
null
49.6
187
0
2
4
0
10
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
DL-GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL MONOBARIUM SALT
093965-35-6
16,219,421
barium(2+);(3,3-diethoxy-2-hydroxypropyl) phosphate
CCOC(C(COP(=O)([O-])[O-])O)OCC.[Ba+2]
InChI=1S/C7H17O7P.Ba/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11;/h6-8H,3-5H2,1-2H3,(H2,9,10,11);/q;+2/p-2
OCALAXUAYOULKA-UHFFFAOYSA-L
C7H15BaO7P
379.49
379.960787
null
111
186
0
1
7
7
16
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
LEUPEPTIN
055123-66-5
72,429
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C
InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1
GDBQQVLCIARPGH-ULQDDVLXSA-N
C20H38N6O4
426.6
426.295454
0.4
169
602
0
5
5
14
30
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,1,3-TRICYANO-2-AMINO-1-PROPENE
000868-54-2
13,356
2-aminoprop-1-ene-1,1,3-tricarbonitrile
C(C#N)C(=C(C#N)C#N)N
InChI=1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2
BNHGNFYPZNDLAF-UHFFFAOYSA-N
C6H4N4
132.12
132.043596
-0.1
97.4
278
0
1
4
1
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TETRARHODIUM DODECACARBONYL
019584-30-6
9,940,312
carbon monoxide;tetrakis(rhodium)
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Rh].[Rh].[Rh].[Rh]
InChI=1S/12CO.4Rh/c12*1-2;;;;
LVGLLYVYRZMJIN-UHFFFAOYSA-N
C12O12Rh4
747.74
747.56095
null
12
10
0
0
12
0
28
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
(DIMETHYLAMINOMETHYLENE)MALONONITRILE
016849-88-0
28,111
2-(dimethylaminomethylidene)propanedinitrile
CN(C)C=C(C#N)C#N
InChI=1S/C6H7N3/c1-9(2)5-6(3-7)4-8/h5H,1-2H3
LBUDLOYYNHQKQI-UHFFFAOYSA-N
C6H7N3
121.14
121.063997
0.3
50.8
189
0
0
3
1
9
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BISGUANIDINIUM PHOSPHATE
005423-23-4
6,452,957
bis(guanidine);phosphoric acid
C(=N)(N)N.C(=N)(N)N.OP(=O)(O)O
InChI=1S/2CH5N3.H3O4P/c2*2-1(3)4;1-5(2,3)4/h2*(H5,2,3,4);(H3,1,2,3,4)
SSHPJTCTVWVCLI-UHFFFAOYSA-N
C2H13N6O4P
216.14
216.07359
null
230
76
0
9
6
0
13
null
null
0
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
S,S'-DIMETHYL DITHIOCARBONATE
000868-84-8
313,474
bis(methylsulfanyl)methanone
CSC(=O)SC
InChI=1S/C3H6OS2/c1-5-3(4)6-2/h1-2H3
IUXMJLLWUTWQFX-UHFFFAOYSA-N
C3H6OS2
122.21
121.986007
1.6
67.7
46
0
0
3
2
6
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
LITHIUM CITRATE TRIBASIC TETRAHYDRATE
006080-58-6
2,724,118
trilithium;2-hydroxypropane-1,2,3-tricarboxylate;tetrahydrate
[Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O
InChI=1S/C6H8O7.3Li.4H2O/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);;;;4*1H2/q;3*+1;;;;/p-3
HXGWMCJZLNWEBC-UHFFFAOYSA-K
C6H13Li3O11
282.1
282.093797
null
145
211
0
5
11
2
20
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYL HYDROGEN MALONATE
016695-14-0
538,366
3-methoxy-3-oxopropanoic acid
COC(=O)CC(=O)O
InChI=1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
PBVZQAXFSQKDKK-UHFFFAOYSA-N
C4H6O4
118.09
118.026609
-0.4
63.6
107
0
1
4
3
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4-(2-CYANOETHYL)-4-NITROHEPTANEDINITRILE
001466-48-4
73,841
4-(2-cyanoethyl)-4-nitroheptanedinitrile
C(CC(CCC#N)(CCC#N)[N+](=O)[O-])C#N
InChI=1S/C10H12N4O2/c11-7-1-4-10(14(15)16,5-2-8-12)6-3-9-13/h1-6H2
MUPJJZVGSOUSFH-UHFFFAOYSA-N
C10H12N4O2
220.23
220.096026
0
117
333
0
0
5
6
16
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-ETHYL-3-(3-DIMETHYLAMINO)PROPYL)CARBODIIMIDE METHIODIDE
022572-40-3
122,242
3-(ethyliminomethylideneamino)propyl-trimethylazanium iodide
CCN=C=NCCC[N+](C)(C)C.[I-]
InChI=1S/C9H20N3.HI/c1-5-10-9-11-7-6-8-12(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
AGSKWMRPXWHSPF-UHFFFAOYSA-M
C9H20IN3
297.18
297.0702
null
24.7
161
0
0
3
5
13
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM DODECYL SULFATE-D25
110863-24-6
23,700,838
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosadeuteriododecyl sulfate
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OS(=O)(=O)[O-].[Na+]
InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2;
DBMJMQXJHONAFJ-YCGROXIYSA-M
C12H25NaO4S
313.53
313.294043
null
74.8
249
0
0
4
12
18
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTYL CYANOACETATE
015666-97-4
4,384,482
octyl 2-cyanoacetate
CCCCCCCCOC(=O)CC#N
InChI=1S/C11H19NO2/c1-2-3-4-5-6-7-10-14-11(13)8-9-12/h2-8,10H2,1H3
MBCTWXWDQMXVDF-UHFFFAOYSA-N
C11H19NO2
197.27
197.141579
3.3
50.1
193
0
0
3
9
14
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
MANGANESE(III) PHOSPHATE HYDRATE
104663-56-1
71,317,435
manganese(3+);phosphate;hydrate
O.[O-]P(=O)([O-])[O-].[Mn+3]
InChI=1S/Mn.H3O4P.H2O/c;1-5(2,3)4;/h;(H3,1,2,3,4);1H2/q+3;;/p-3
VRHPRPVJMYLUBR-UHFFFAOYSA-K
H2MnO5P
167.92
167.902028
null
87.3
36
0
1
5
0
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LITHIUM HEXAFLUOROSILICATE
017347-95-4
13,629,069
dilithium;hexafluorosilicon(2-)
[Li+].[Li+].F[Si-2](F)(F)(F)(F)F
InChI=1S/F6Si.2Li/c1-7(2,3,4,5)6;;/q-2;2*+1
QSDQCOGGZWIADS-UHFFFAOYSA-N
F6Li2Si
156
155.999352
null
0
62
0
0
7
0
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ALUMINUM FLUORIDE TRIHYDRATE
015098-87-0
22,002,992
aluminum;trifluoride;trihydrate
O.O.O.[F-].[F-].[F-].[Al+3]
InChI=1S/Al.3FH.3H2O/h;3*1H;3*1H2/q+3;;;;;;/p-3
BKLZIAYVINRQEJ-UHFFFAOYSA-K
AlF3H6O3
138.023
138.008442
null
3
0
0
3
6
0
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM THIOANTIMONATE(V) NONAHYDRATE
010101-91-4
71,312,650
null
O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[SH-].[SH-].[SH-].S=[Sb]
InChI=1S/3Na.9H2O.3H2S.S.Sb/h;;;12*1H2;;/q3*+1;;;;;;;;;;;;;;/p-3
OHAZZUXPLAWWCB-UHFFFAOYSA-K
H21Na3O9S4Sb
484.2
482.87996
null
44.1
3
0
12
13
0
17
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
ETHYL PERFLUOROHEPTANOATE
041430-70-0
526,468
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CCOC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C9H5F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3
ZESCSNXJAROIJS-UHFFFAOYSA-N
C9H5F13O2
392.11
392.008196
4.8
26.3
478
0
0
15
7
24
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
DIMETHYL(2-((2-METHYL-1-OXOALLYL)OXY)ETHYL)(3-SULPHOPROPYL)AMMONIUM HYDROXIDE
003637-26-1
3,034,140
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CC(=C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI=1S/C11H21NO5S/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16/h1,5-9H2,2-4H3
BCAIDFOKQCVACE-UHFFFAOYSA-N
C11H21NO5S
279.36
279.114044
0.3
91.9
381
0
0
5
8
18
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
DIPROPYL SULFIDE
000111-47-7
8,118
1-propylsulfanylpropane
CCCSCCC
InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3
ZERULLAPCVRMCO-UHFFFAOYSA-N
C6H14S
118.24
118.081622
2.7
25.3
23
0
0
1
4
7
null
142.00 to 143.00 °C. @ 760.00 mm Hg
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
N,N-DIMETHYLMETHANESULPHONAMIDE
000918-05-8
70,191
N,N-dimethylmethanesulfonamide
CN(C)S(=O)(=O)C
InChI=1S/C3H9NO2S/c1-4(2)7(3,5)6/h1-3H3
WCFDSGHAIGTEKL-UHFFFAOYSA-N
C3H9NO2S
123.18
123.0354
-0.5
45.8
130
0
0
3
1
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIETHYL(SILANE-D)
001631-33-0
10,986,198
deuterio(triethyl)silane
[2H][Si](CC)(CC)CC
InChI=1S/C6H16Si/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3/i7D
AQRLNPVMDITEJU-WHRKIXHSSA-N
C6H16Si
117.28
117.108404
null
0
25
0
0
0
3
7
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
POLY(ETHYLENE GLYCOL) 2-AMINOETHYL ETHER ACETIC ACID
139729-28-5
362,706
2-[2-(2-aminoethoxy)ethoxy]acetic acid
C(COCCOCC(=O)O)N
InChI=1S/C6H13NO4/c7-1-2-10-3-4-11-5-6(8)9/h1-5,7H2,(H,8,9)
RUVRGYVESPRHSZ-UHFFFAOYSA-N
C6H13NO4
163.17
163.084458
-3.7
81.8
107
0
2
5
7
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHYL HYDRAZINOACETATE HYDROCHLORIDE
006945-92-2
11,593,468
ethyl 2-hydrazinylacetate;hydrochloride
CCOC(=O)CNN.Cl
InChI=1S/C4H10N2O2.ClH/c1-2-8-4(7)3-6-5;/h6H,2-3,5H2,1H3;1H
HZZRIIPYFPIKHR-UHFFFAOYSA-N
C4H11ClN2O2
154.59
154.050905
null
64.4
74
0
3
4
4
9
null
null
0
0
0
1
0
0
0
1
0
0
1
0
0
0
0
0
1
1
0
1
BIS(PENTANE-2,4-DIONATO)TIN
016009-86-2
16,687,400
bis[[(Z)-4-oxopent-2-en-2-yl]oxy]tin
C/C(=C/C(=O)C)/O[Sn]O/C(=C\C(=O)C)/C
InChI=1S/2C5H8O2.Sn/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-;
XDRPDDZWXGILRT-FDGPNNRMSA-L
C10H14O4Sn
316.93
317.991411
null
52.6
275
0
0
4
6
15
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-HEPTENENITRILE
005048-25-9
4,140,856
hept-6-enenitrile
C=CCCCCC#N
InChI=1S/C7H11N/c1-2-3-4-5-6-7-8/h2H,1,3-6H2
ZLWQKLRMIQIHKQ-UHFFFAOYSA-N
C7H11N
109.17
109.089149
1.9
23.8
96
0
0
1
4
8
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
TRICARBONYLDICHLORORUTHENIUM(II) DIMER
022594-69-0
10,951,331
carbon monoxide;bis(dichlororuthenium)
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].Cl[Ru]Cl.Cl[Ru]Cl
InChI=1S/6CO.4ClH.2Ru/c6*1-2;;;;;;/h;;;;;;4*1H;;/q;;;;;;;;;;2*+2/p-4
JYHHJVKGDCZCCL-UHFFFAOYSA-J
C6Cl4O6Ru2
512
515.65171
null
6
12
0
0
6
0
18
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAETHYLAMMONIUM FLUORIDE DIHYDRATE
063123-01-3
2,776,564
tetraethylazanium;fluoride;dihydrate
CC[N+](CC)(CC)CC.O.O.[F-]
InChI=1S/C8H20N.FH.2H2O/c1-5-9(6-2,7-3)8-4;;;/h5-8H2,1-4H3;1H;2*1H2/q+1;;;/p-1
HRTKQUHFGZFPPF-UHFFFAOYSA-M
C8H24FNO2
185.28
185.179107
null
2
47
0
2
3
4
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CITRIC ACID, AMMONIUM BISMUTH SALT
031886-41-6
16,211,152
triazanium;bismuth;bis(2-hydroxypropane-1,2,3-tricarboxylate)
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+].[Bi+3]
InChI=1S/2C6H8O7.Bi.3H3N/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;3*1H3/q;;+3;;;/p-3
VZZHAYFWMLLWGG-UHFFFAOYSA-K
C12H22BiN3O14
641.3
641.09058
null
284
211
0
5
14
4
30
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CYANOMETHYL DODECYL TRITHIOCARBONATE
796045-97-1
24,745,688
2-dodecylsulfanylcarbothioylsulfanylacetonitrile
CCCCCCCCCCCCSC(=S)SCC#N
InChI=1S/C15H27NS3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15(17)19-14-12-16/h2-11,13-14H2,1H3
URUIKGRSOJEVQG-UHFFFAOYSA-N
C15H27NS3
317.6
317.130563
7.6
106
257
0
0
4
14
19
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHANEDIOIC ACID, AMMONIUM IRON(3+) SALT (3:3:1), TRIHYDRATE
013268-42-3
159,471,543
triazanium;iron(3+);oxalate;trihydrate
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].[NH4+].O.O.O.[Fe+3]
InChI=1S/3C2H2O4.Fe.3H3N.3H2O/c3*3-1(4)2(5)6;;;;;;;/h3*(H,3,4)(H,5,6);;3*1H3;3*1H2/q;;;+3;;;;;;/p-3
LVWHKVQBJNDDEL-UHFFFAOYSA-K
C6H18FeN3O15
428.06
428.008727
null
247
60
0
6
15
0
25
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXAAMMINERUTHENIUM DICHLORIDE
015305-72-3
44,147,353
azanide;ruthenium(8+);chloride
[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[Cl-].[Ru+8]
InChI=1S/ClH.6H2N.Ru/h1H;6*1H2;/q;6*-1;+8/p-1
MHYZHXDLILNYTQ-UHFFFAOYSA-M
ClH12N6Ru+
232.7
232.985537
null
6
4
1
6
7
0
8
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
FORMAMIDINIUM IODIDE
879643-71-7
21,689,904
methanimidamide;hydroiodide
C(=N)N.I
InChI=1S/CH4N2.HI/c2-1-3;/h1H,(H3,2,3);1H
QHJPGANWSLEMTI-UHFFFAOYSA-N
CH5IN2
171.969
171.94975
null
49.9
10
0
3
1
0
4
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GLYOXAL BIS(DIALLYL ACETAL)
016646-44-9
85,528
3-[1,2,2-tris(prop-2-enoxy)ethoxy]prop-1-ene
C=CCOC(C(OCC=C)OCC=C)OCC=C
InChI=1S/C14H22O4/c1-5-9-15-13(16-10-6-2)14(17-11-7-3)18-12-8-4/h5-8,13-14H,1-4,9-12H2
BXAAQNFGSQKPDZ-UHFFFAOYSA-N
C14H22O4
254.32
254.151809
2.5
36.9
200
0
0
4
13
18
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
METHYLGUANIDINE HYDROCHLORIDE
021770-81-0
146,724
2-methylguanidine;hydrochloride
CN=C(N)N.Cl
InChI=1S/C2H7N3.ClH/c1-5-2(3)4;/h1H3,(H4,3,4,5);1H
VJQCNCOGZPSOQZ-UHFFFAOYSA-N
C2H8ClN3
109.56
109.040675
null
64.4
42
0
3
1
0
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAKIS(ACETONITRILE)PALLADIUM(II)TETRAFLUOROBORATE
021797-13-7
2,734,560
tetrakis(acetonitrile);palladium(2+);ditetrafluoroborate
[B-](F)(F)(F)F.[B-](F)(F)(F)F.CC#N.CC#N.CC#N.CC#N.[Pd+2]
InChI=1S/4C2H3N.2BF4.Pd/c4*1-2-3;2*2-1(3,4)5;/h4*1H3;;;/q;;;;2*-1;+2
YWMRPVUMBTVUEX-UHFFFAOYSA-N
C8H12B2F8N4Pd
444.2
444.01551
null
95.2
48
0
0
14
0
23
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
IRON (II) SULPHATE HYDRATE
013463-43-9
62,712
iron(2+);sulfate;hydrate
O.[O-]S(=O)(=O)[O-].[Fe+2]
InChI=1S/Fe.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2
XBDUTCVQJHJTQZ-UHFFFAOYSA-L
FeH2O5S
169.93
169.89723
null
89.6
62
0
1
5
0
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2-(BOC-AMINO)ETHYL BROMIDE
039684-80-5
4,103,526
tert-butyl N-(2-bromoethyl)carbamate
CC(C)(C)OC(=O)NCCBr
InChI=1S/C7H14BrNO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
TZRQZPMQUXEZMC-UHFFFAOYSA-N
C7H14BrNO2
224.1
223.02079
1.7
38.3
131
0
1
2
4
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIMETHYLPHOSPHINE OXIDE
000676-96-0
69,609
dimethylphosphorylmethane
CP(=O)(C)C
InChI=1S/C3H9OP/c1-5(2,3)4/h1-3H3
LRMLWYXJORUTBG-UHFFFAOYSA-N
C3H9OP
92.08
92.039102
-0.6
17.1
53
0
0
1
0
5
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIETHYLPHOSPHINE OXIDE
000597-50-2
79,061
1-diethylphosphorylethane
CCP(=O)(CC)CC
InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3
ZSSWXNPRLJLCDU-UHFFFAOYSA-N
C6H15OP
134.16
134.086052
0.5
17.1
79
0
0
1
3
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-BOC-1-METHYLHYDRAZINE
021075-83-2
3,748,280
tert-butyl N-amino-N-methylcarbamate
CC(C)(C)OC(=O)N(C)N
InChI=1S/C6H14N2O2/c1-6(2,3)10-5(9)8(4)7/h7H2,1-4H3
IHMQNZFRFVYNDS-UHFFFAOYSA-N
C6H14N2O2
146.19
146.105528
0.4
55.6
128
0
1
3
2
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
PROPARGYL 2-BROMOISOBUTYRATE
040630-86-2
13,396,742
prop-2-ynyl 2-bromo-2-methylpropanoate
CC(C)(C(=O)OCC#C)Br
InChI=1S/C7H9BrO2/c1-4-5-10-6(9)7(2,3)8/h1H,5H2,2-3H3
XTILOBFYTKJHJZ-UHFFFAOYSA-N
C7H9BrO2
205.05
203.97859
1.6
26.3
175
0
0
2
3
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ISOVALINE
000595-39-1
94,744
2-amino-2-methylbutanoic acid
CCC(C)(C(=O)O)N
InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)
GCHPUFAZSONQIV-UHFFFAOYSA-N
C5H11NO2
117.15
117.078979
-2.3
63.3
103
0
2
3
2
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM METHANESULPHINATE
020277-69-4
2,733,271
sodium methanesulfinate
CS(=O)[O-].[Na+]
InChI=1S/CH4O2S.Na/c1-4(2)3;/h1H3,(H,2,3);/q;+1/p-1
LYPGDCWPTHTUDO-UHFFFAOYSA-M
CH3NaO2S
102.09
101.975145
null
59.3
36
0
0
3
0
5
null
null
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
LITHIUM (R)-3,5-DIHYDROXY-3-METHYLPENTANOATE
1255502-07-8
55,296,253
lithium (3R)-3,5-dihydroxy-3-methylpentanoate
[Li+].C[C@@](CCO)(CC(=O)[O-])O
InChI=1S/C6H12O4.Li/c1-6(10,2-3-7)4-5(8)9;/h7,10H,2-4H2,1H3,(H,8,9);/q;+1/p-1/t6-;/m1./s1
PVWNXFFXFNEHDZ-FYZOBXCZSA-M
C6H11LiO4
154.1
154.081737
null
80.6
128
0
2
4
4
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
7-((TERT-BUTOXYCARBONYL)AMINO)HEPTANOIC ACID
060142-89-4
546,122
7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CC(C)(C)OC(=O)NCCCCCCC(=O)O
InChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-9H2,1-3H3,(H,13,16)(H,14,15)
HJENAZQPOGVAEK-UHFFFAOYSA-N
C12H23NO4
245.32
245.162708
2
75.6
245
0
2
4
9
17
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TERT-BUTYL (2-(2-(2-(2-BROMOETHOXY) ETHOXY)ETHOXY)ETHYL)CARBAMATE
1076199-21-7
29,974,540
tert-butyl N-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl]carbamate
CC(C)(C)OC(=O)NCCOCCOCCOCCBr
InChI=1S/C13H26BrNO5/c1-13(2,3)20-12(16)15-5-7-18-9-11-19-10-8-17-6-4-14/h4-11H2,1-3H3,(H,15,16)
GNDQONYTPMGMTM-UHFFFAOYSA-N
C13H26BrNO5
356.25
355.09944
1.2
66
245
0
1
5
13
20
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1