Datasets:
Anonymous-07
/
SafeChem

Dataset card Data Studio Files
xet
 Community
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
PHOSPHONIUM, TRIBUTYL(2-METHOXYPROPYL)-, CHLORIDE
121848-13-3
3,025,686
tributyl(2-methoxypropyl)phosphanium chloride
CCCC[P+](CCCC)(CCCC)CC(C)OC.[Cl-]
InChI=1S/C16H36OP.ClH/c1-6-9-12-18(13-10-7-2,14-11-8-3)15-16(4)17-5;/h16H,6-15H2,1-5H3;1H/q+1;/p-1
UDRBACREFJVZDG-UHFFFAOYSA-M
C16H36ClOP
310.9
310.219231
null
9.2
160
0
0
2
12
19
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
PROPANENITRILE, 3-(3-HEXENYLOXY)-, (Z)-
142653-61-0
15,031,854
3-[(Z)-hex-3-enoxy]propanenitrile
CC/C=C\CCOCCC#N
InChI=1S/C9H15NO/c1-2-3-4-5-8-11-9-6-7-10/h3-4H,2,5-6,8-9H2,1H3/b4-3-
TVSGBEJPUDTIBF-ARJAWSKDSA-N
C9H15NO
153.22
153.115364
1.5
33
143
0
0
2
6
11
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
N,N-DIMETHYLDIPROPYLTRIAMINE
010563-29-8
82,728
N'-[3-(dimethylamino)propyl]propane-1,3-diamine
CN(C)CCCNCCCN
InChI=1S/C8H21N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-9H2,1-2H3
OMKZWUPRGQMQJC-UHFFFAOYSA-N
C8H21N3
159.27
159.173548
-0.4
41.3
73
0
2
3
7
11
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
ETHYLENEDIAMINE/METHYL ISOBUTYL KETONE KETIMINE
025707-70-4
93,092
4-methyl-N-[2-(4-methylpentan-2-ylideneamino)ethyl]pentan-2-imine
CC(C)CC(=NCCN=C(C)CC(C)C)C
InChI=1S/C14H28N2/c1-11(2)9-13(5)15-7-8-16-14(6)10-12(3)4/h11-12H,7-10H2,1-6H3
FCBJYQXWWPKMPJ-UHFFFAOYSA-N
C14H28N2
224.39
224.225249
2.4
24.7
211
0
0
2
7
16
null
null
1
0
1
1
0
0
1
1
0
0
0
0
0
0
1
0
1
1
0
0
O,O,O-TRIETHYLPHOSPHOROTHIOATE
000126-68-1
31,354
triethoxy(sulfanylidene)-lambda5-phosphane
CCOP(=S)(OCC)OCC
InChI=1S/C6H15O3PS/c1-4-7-10(11,8-5-2)9-6-3/h4-6H2,1-3H3
QTPJMTACJMLPLL-UHFFFAOYSA-N
C6H15O3PS
198.22
198.047953
2.3
59.8
116
0
0
4
6
11
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
TRIETHYLMETHYLAMMONIUM TETRAFLUOROBORATE
069444-47-9
11,745,724
triethyl(methyl)azanium tetrafluoroborate
[B-](F)(F)(F)F.CC[N+](C)(CC)CC
InChI=1S/C7H18N.BF4/c1-5-8(4,6-2)7-3;2-1(3,4)5/h5-7H2,1-4H3;/q+1;-1
OHZMHURLSZDGTO-UHFFFAOYSA-N
C7H18BF4N
203.03
203.146842
null
0
66
0
0
5
3
13
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
THALLIUM, ISOTOPE OF MASS 203
014280-48-9
16,019,994
thallium-203
[203Tl]
InChI=1S/Tl/i1-1
BKVIYDNLLOSFOA-BJUDXGSMSA-N
Tl
202.97234
202.97234
null
0
0
0
0
0
0
1
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
PENTAZINC CHROMATE OCTAHYDROXIDE
049663-84-5
44,144,623
pentazinc;dioxido(dioxo)chromium;octahydroxide
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O-][Cr](=O)(=O)[O-].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChI=1S/Cr.8H2O.4O.5Zn/h;8*1H2;;;;;;;;;/q;;;;;;;;;;;2*-1;5*+2/p-8
NIGQUPUVERYFKP-UHFFFAOYSA-F
CrH8O12Zn5
579
577.58038
null
88.3
62
0
8
12
0
18
null
null
1
0
1
1
0
1
1
0
0
0
1
0
0
1
0
0
0
1
0
1
ETHOXYLATED OLEYL AMINE
013127-82-7
6,435,844
2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol
CCCCCCCC/C=C\CCCCCCCCN(CCO)CCO
InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3/b10-9-
BITAPBDLHJQAID-KTKRTIGZSA-N
C22H45NO2
355.6
355.34503
6.8
43.7
263
0
2
3
20
25
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
POTASSIUM DIFLUORODIHYDROXYBORATE(1-)
085392-66-1
44,145,740
potassium difluoro(dihydroxy)boranuide
[B-](O)(O)(F)F.[K+]
InChI=1S/BF2H2O2.K/c2-1(3,4)5;/h4-5H;/q-1;+1
VRMTUNITGONABS-UHFFFAOYSA-N
BF2H2KO2
121.92
121.975297
null
40.5
34
0
2
5
0
6
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
1
TRIBUTYL(METHYL)PHOSPHONIUM METHYL SULFATE
069056-62-8
16,218,793
methyl sulfate;tributyl(methyl)phosphanium
CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-]
InChI=1S/C13H30P.CH4O4S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-5-6(2,3)4/h5-13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
JMXOUHNHEFFQIW-UHFFFAOYSA-M
C14H33O4PS
328.45
328.183718
null
74.8
189
0
0
4
9
20
null
null
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
ETHYLENE GLYCOL BIS(SEMIFORMAL)
003586-55-8
62,511
2-(hydroxymethoxy)ethoxymethanol
C(COCO)OCO
InChI=1S/C4H10O4/c5-3-7-1-2-8-4-6/h5-6H,1-4H2
BXGYYDRIMBPOMN-UHFFFAOYSA-N
C4H10O4
122.12
122.057909
-1.2
58.9
33
0
2
4
5
8
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ISOCYANIC ACID
000075-13-8
6,347
isocyanic acid
C(=N)=O
InChI=1S/CHNO/c2-1-3/h2H
OWIKHYCFFJSOEH-UHFFFAOYSA-N
CHNO
43.025
43.005814
1
40.9
27
0
1
2
0
3
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
1
2,3,3,3-TETRAFLUORO-2-(HEPTAFLUOROPROPOXY)PROPIONIC ACID
013252-13-6
114,481
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid
C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)O
InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)
CSEBNABAWMZWIF-UHFFFAOYSA-N
C6HF11O3
330.05
329.975004
3.6
46.5
383
0
1
14
4
20
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-(3-(DIMETHOXYMETHYLSILYL)-2-METHYLPROPYL)-1,2-ETHANEDIAMINE
023410-40-4
90,922
N'-[3-[dimethoxy(methyl)silyl]-2-methylpropyl]ethane-1,2-diamine
CC(CNCCN)C[Si](C)(OC)OC
InChI=1S/C9H24N2O2Si/c1-9(7-11-6-5-10)8-14(4,12-2)13-3/h9,11H,5-8,10H2,1-4H3
HXDMXWXYZHDHLS-UHFFFAOYSA-N
C9H24N2O2Si
220.38
220.160705
null
56.5
143
0
2
4
8
14
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
2,2'-(OCTYLIMINO)BISETHANOL
015520-05-5
84,963
2-[2-hydroxyethyl(octyl)amino]ethanol
CCCCCCCCN(CCO)CCO
InChI=1S/C12H27NO2/c1-2-3-4-5-6-7-8-13(9-11-14)10-12-15/h14-15H,2-12H2,1H3
QZQNMMLYACBCMJ-UHFFFAOYSA-N
C12H27NO2
217.35
217.204179
2.3
43.7
114
0
2
3
11
15
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
NICKEL AMMONIUM SULFATE HEXAHYDRATE
007785-20-8
62,669
azane;hydrogen sulfate;nickel(2+);hexahydrate
N.N.O.O.O.O.O.O.OS(=O)(=O)[O-].OS(=O)(=O)[O-].[Ni+2]
InChI=1S/2H3N.Ni.2H2O4S.6H2O/c;;;2*1-5(2,3)4;;;;;;/h2*1H3;;2*(H2,1,2,3,4);6*1H2/q;;+2;;;;;;;;/p-2
ZZPAXHDZFDUTLY-UHFFFAOYSA-L
H20N2NiO14S2
395
393.970937
null
180
76
0
10
16
0
19
null
null
1
0
1
1
0
1
1
0
0
0
1
0
0
1
1
0
0
1
1
0
PRASEODYMIUM CHLORIDE
010361-79-2
66,317
trichloropraseodymium
Cl[Pr](Cl)Cl
InChI=1S/3ClH.Pr/h3*1H;/q;;;+3/p-3
LHBNLZDGIPPZLL-UHFFFAOYSA-K
Cl3Pr
247.26
245.81422
null
0
8
0
0
0
0
4
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
SODIUM METATUNGSTATE
012141-67-2
3,084,108
hexasodium;tris(dioxido(dioxo)tungsten);nonakis(trioxotungsten)
[O-][W](=O)(=O)[O-].[O-][W](=O)(=O)[O-].[O-][W](=O)(=O)[O-].O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI=1S/6Na.39O.12W/q6*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*-1;;;;;;;;;;;;
AZCSOJKJFMWYCX-UHFFFAOYSA-N
Na6O39W12
2,968
2,967.15218
null
702
124
0
0
39
0
57
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
POLYETHYLENE (2) STEARYL ETHER
009005-00-9
75,050
2-octadecoxyethanol
CCCCCCCCCCCCCCCCCCOCCO
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h21H,2-20H2,1H3
ICIDSZQHPUZUHC-UHFFFAOYSA-N
C20H42O2
314.5
314.318481
8.4
29.5
183
0
1
2
19
22
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
CESIUM VANADIUM OXIDE (CSVO3)
014644-55-4
167,131
cesium;tris(oxygen(2-));vanadium
[O-2].[O-2].[O-2].[V].[Cs+]
InChI=1S/Cs.3O.V/q+1;3*-2;
WWENEIGBGOIMMI-UHFFFAOYSA-N
CsO3V-5
231.845
231.834153
null
3
0
-5
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
1
1,9-DIAMINONONANE
0
69,534
nonane-1,9-diamine
C(CCCCN)CCCCN
InChI=1S/C9H22N2/c10-8-6-4-2-1-3-5-7-9-11/h1-11H2
SXJVFQLYZSNZBT-UHFFFAOYSA-N
C9H22N2
158.28
158.178299
1.8
52
56
0
2
2
8
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
N-[3-(DIMETHYLAMINO)PROPYL]DODECANAMIDE N-OXIDE
061792-31-2
21,117,028
N-[3-(dimethylamino)propyl]-1-oxododecan-1-amine oxide
CCCCCCCCCCCC(=O)[NH+](CCCN(C)C)[O-]
InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)19(21)16-13-15-18(2)3/h19H,4-16H2,1-3H3
RFHSGBFHVGQXHD-UHFFFAOYSA-N
C17H36N2O2
300.5
300.277678
4.7
41.8
245
0
1
3
14
21
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
THIOUREA
000062-56-6
2,723,790
thiourea
C(=S)(N)N
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
UMGDCJDMYOKAJW-UHFFFAOYSA-N
CH4N2S
76.12
76.009519
-0.8
84.1
29
0
2
1
0
4
null
Sublimes in vacuum at 302-320 °F (NTP, 1992)
0
0
0
1
0
1
1
0
0
0
0
0
0
1
0
0
0
0
0
0
DIAMMONIUM CARBONATE
000506-87-6
517,111
diazanium;carbonate
C(=O)([O-])[O-].[NH4+].[NH4+]
InChI=1S/CH2O3.2H3N/c2-1(3)4;;/h(H2,2,3,4);2*1H3
PRKQVKDSMLBJBJ-UHFFFAOYSA-N
CH8N2O3
96.09
96.053492
null
65.2
18
0
2
3
0
6
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
FERROUS SULFATE, HEPTAHYDRATE
007782-63-0
62,662
iron(2+);sulfate;heptahydrate
O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Fe+2]
InChI=1S/Fe.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2
SURQXAFEQWPFPV-UHFFFAOYSA-L
FeH14O11S
278.02
277.960618
null
95.6
62
0
7
11
0
13
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
MAGNESIUM SULFATE
007487-88-9
24,083
magnesium sulfate
[O-]S(=O)(=O)[O-].[Mg+2]
InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
CSNNHWWHGAXBCP-UHFFFAOYSA-L
MgO4S
120.37
119.936771
null
88.6
62
0
0
4
0
6
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
POTASSIUM FERRICYANIDE
013746-66-2
26,250
tripotassium;iron(3+);hexacyanide
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[K+].[K+].[K+].[Fe+3]
InChI=1S/6CN.Fe.3K/c6*1-2;;;;/q6*-1;+3;3*+1
BYGOPQKDHGXNCD-UHFFFAOYSA-N
C6FeK3N6
329.24
328.844499
null
143
127
0
0
12
0
16
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
1
0
0
1
0
0
1
SODIUM MOLYBDATE, DIHYDRATE
010102-40-6
16,211,258
disodium;dioxido(dioxo)molybdenum;dihydrate
O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+]
InChI=1S/Mo.2Na.2H2O.4O/h;;;2*1H2;;;;/q;2*+1;;;;;2*-1
FDEIWTXVNPKYDL-UHFFFAOYSA-N
H4MoNa2O6
241.96
243.88573
null
82.3
62
0
2
6
0
9
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BUTYRAMIDE
000541-35-5
10,927
butanamide
CCCC(=O)N
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
DNSISZSEWVHGLH-UHFFFAOYSA-N
C4H9NO
87.12
87.068414
-0.2
43.1
51
0
1
1
2
6
null
216 °C
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CYANOACETAMIDE
000107-91-5
7,898
2-cyanoacetamide
C(C#N)C(=O)N
InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
DGJMPUGMZIKDRO-UHFFFAOYSA-N
C3H4N2O
84.08
84.032363
-1
66.9
98
0
1
2
1
6
null
BP: DECOMPOSES
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIACETYL MONOXIME
000057-71-6
6,409,633
(3E)-3-hydroxyiminobutan-2-one
C/C(=N\O)/C(=O)C
InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+
FSEUPUDHEBLWJY-HWKANZROSA-N
C4H7NO2
101.1
101.047679
0.4
49.7
106
0
1
3
1
7
null
365 to 367 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CYANOGUANIDINE
000461-58-5
10,005
2-cyanoguanidine
C(#N)N=C(N)N
InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)
QGBSISYHAICWAH-UHFFFAOYSA-N
C2H4N4
84.08
84.043596
-1.2
88.2
100
0
2
2
0
6
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
GUANIDINE HYDROCHLORIDE
000050-01-1
5,742
guanidine;hydrochloride
C(=N)(N)N.Cl
InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H
PJJJBBJSCAKJQF-UHFFFAOYSA-N
CH6ClN3
95.53
95.025025
null
75.9
26
0
4
1
0
5
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
YTTRIUM FLUORIDE
013709-49-4
83,679
trifluoroyttrium
F[Y](F)F
InChI=1S/3FH.Y/h3*1H;/q;;;+3/p-3
RBORBHYCVONNJH-UHFFFAOYSA-K
F3Y
145.90105
145.901048
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
1,4-BUTANEDIOL
000110-63-4
8,064
butane-1,4-diol
C(CCO)CO
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
WERYXYBDKMZEQL-UHFFFAOYSA-N
C4H10O2
90.12
90.06808
-0.8
40.5
17
0
2
2
3
6
247 °F (NTP, 1992)
446 °F at 760 mmHg (NTP, 1992)
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
2,2,4-TRIMETHYL-1,3-PENTANEDIOL
000144-19-4
8,946
2,2,4-trimethylpentane-1,3-diol
CC(C)C(C(C)(C)CO)O
InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
JCTXKRPTIMZBJT-UHFFFAOYSA-N
C8H18O2
146.23
146.13068
1.4
40.5
97
0
2
2
3
10
113 °C
234 °C @ 737 MM HG
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BROMOTRICHLOROMETHANE
000075-62-7
6,383
bromo(trichloro)methane
C(Cl)(Cl)(Cl)Br
InChI=1S/CBrCl3/c2-1(3,4)5
XNNQFQFUQLJSQT-UHFFFAOYSA-N
CBrCl3
198.27
195.8249
2.9
0
28
0
0
0
0
5
null
105 °C
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIBROMOCHLOROMETHANE
000124-48-1
31,296
dibromo(chloro)methane
C(Cl)(Br)Br
InChI=1S/CHBr2Cl/c2-1(3)4/h1H
GATVIKZLVQHOMN-UHFFFAOYSA-N
CHBr2Cl
208.28
207.8113
2.6
0
13
0
0
0
0
4
greater than 200 °F (NTP, 1992)
246 to 248 °F at 748 mmHg (NTP, 1992)
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
DITHIOOXAMIDE
000079-40-3
2,777,982
ethanedithioamide
C(=S)(C(=S)N)N
InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
OAEGRYMCJYIXQT-UHFFFAOYSA-N
C2H4N2S2
120.2
119.981591
-0.4
116
75
0
2
2
0
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHYL CYANOACETATE
000105-56-6
7,764
ethyl 2-cyanoacetate
CCOC(=O)CC#N
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3
ZIUSEGSNTOUIPT-UHFFFAOYSA-N
C5H7NO2
113.11
113.047679
0.4
50.1
122
0
0
3
3
8
230 °F (NFPA, 2010)
205 °C
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
GALLIUM FLUORIDE
007783-51-9
82,211
trifluorogallane
F[Ga](F)F
InChI=1S/3FH.Ga/h3*1H;/q;;;+3/p-3
WXXZSFJVAMRMPV-UHFFFAOYSA-K
F3Ga
126.718
125.92078
null
0
8
0
0
3
0
4
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OXAMIDE
000471-46-5
10,113
oxamide
C(=O)(C(=O)N)N
InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
YIKSCQDJHCMVMK-UHFFFAOYSA-N
C2H4N2O2
88.07
88.027277
-1.6
86.2
75
0
2
2
0
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SODIUM BISMUTHATE
012232-99-4
4,063,671
sodium oxido(dioxo)bismuth
[O-][Bi](=O)=O.[Na+]
InChI=1S/Bi.Na.3O/q;+1;;;-1
PNYYBUOBTVHFDN-UHFFFAOYSA-N
BiNaO3
279.968
279.95491
null
57.2
49
0
0
3
0
5
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIETHYL PHOSPHATE
000078-40-0
6,535
triethyl phosphate
CCOP(=O)(OCC)OCC
InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3
DQWPFSLDHJDLRL-UHFFFAOYSA-N
C6H15O4P
182.15
182.070796
0.8
44.8
113
0
0
4
6
11
240 °F (NTP, 1992)
419 to 421 °F at 760 mmHg ; 217 °F at 25 mmHg (NTP, 1992)
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
DISODIUM ETHYLENEDIAMINE TETRAACETATE
000139-33-3
8,759
disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+]
InChI=1S/C10H16N2O8.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2
ZGTMUACCHSMWAC-UHFFFAOYSA-L
C10H14N2Na2O8
336.21
336.054554
null
161
336
0
2
10
9
22
Flash point is> 100 °C,
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
1
ACETYLCHOLINE IODIDE
002260-50-6
75,271
2-acetyloxyethyl(trimethyl)azanium iodide
CC(=O)OCC[N+](C)(C)C.[I-]
InChI=1S/C7H16NO2.HI/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
SMBBQHHYSLHDHF-UHFFFAOYSA-M
C7H16INO2
273.11
273.02258
null
26.3
115
0
0
3
4
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIETHYL PYROCARBONATE
001609-47-8
3,051
ethoxycarbonyl ethyl carbonate
CCOC(=O)OC(=O)OCC
InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3
FFYPMLJYZAEMQB-UHFFFAOYSA-N
C6H10O5
162.14
162.052823
1.4
61.8
126
0
0
5
6
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DL-DITHIOTHREITOL
027565-41-9
446,094
(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol
C([C@H]([C@@H](CS)O)O)S
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1
VHJLVAABSRFDPM-QWWZWVQMSA-N
C4H10O2S2
154.3
154.012222
-0.4
42.5
52
0
4
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
DIAMMONIUM MOLYBDATE
013106-76-8
61,578
diazanium;dioxido(dioxo)molybdenum
[NH4+].[NH4+].[O-][Mo](=O)(=O)[O-]
InChI=1S/Mo.2H3N.4O/h;2*1H3;;;;/q;;;;;2*-1/p+2
APUPEJJSWDHEBO-UHFFFAOYSA-P
H8MoN2O4
196.03
197.95381
null
82.3
62
0
2
4
0
7
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
NABAM
000142-59-6
3,032,297
disodium;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+]
InChI=1S/C4H8N2S4.2Na/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;2*+1/p-2
UQJQVUOTMVCFHX-UHFFFAOYSA-L
C4H6N2Na2S4
256.4
255.920922
null
90.2
108
0
2
4
3
12
null
null
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
1
TETRAMETHYLDIPHOSPHINE DISULFIDE
003676-97-9
96,660
dimethylphosphinothioyl-dimethyl-sulfanylidene-lambda5-phosphane
CP(=S)(C)P(=S)(C)C
InChI=1S/C4H12P2S2/c1-5(2,7)6(3,4)8/h1-4H3
LGZQQMXQPAHRIH-UHFFFAOYSA-N
C4H12P2S2
186.2
185.985567
2.2
64.2
141
0
0
2
1
8
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIISOPROPYL METHYLPHOSPHONATE
001445-75-6
3,073
2-[methyl(propan-2-yloxy)phosphoryl]oxypropane
CC(C)OP(=O)(C)OC(C)C
InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
WOAFDHWYKSOANX-UHFFFAOYSA-N
C7H17O3P
180.18
180.091531
0.6
35.5
140
0
0
3
4
11
null
121.05 °C @ 10 mm Hg
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
EDTA, DISODIUM SALT, DIHYDRATE
006381-92-6
44,120,005
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;dihydrate
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O.O.O.[Na+].[Na+]
InChI=1S/C10H16N2O8.2Na.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;2*1H2/q;2*+1;;/p-2
OVBJJZOQPCKUOR-UHFFFAOYSA-L
C10H18N2Na2O10
372.24
372.075683
null
163
340
0
4
12
9
24
Flash point is> 100 °C,
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
1
LITHIUM SULFATE, MONOHYDRATE
010102-25-7
165,815
dilithium;sulfate;hydrate
[Li+].[Li+].O.[O-]S(=O)(=O)[O-]
InChI=1S/2Li.H2O4S.H2O/c;;1-5(2,3)4;/h;;(H2,1,2,3,4);1H2/q2*+1;;/p-2
RKGLUDFWIKNKMX-UHFFFAOYSA-L
H2Li2O5S
128
127.994301
null
89.6
62
0
1
5
0
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
CHROMIUM NITRIDE
012053-27-9
57,466,644
azane;chromium
N.[Cr]
InChI=1S/Cr.H3N/h;1H3
SJKRCWUQJZIWQB-UHFFFAOYSA-N
CrH3N
69.027
68.967054
null
1
0
0
1
1
0
2
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
ZIRCONIUM BORIDE
012045-64-6
9,812,765
null
[B].[B].[Zr]
InChI=1S/2B.Zr
VWZIXVXBCBBRGP-UHFFFAOYSA-N
B2Zr
112.85
111.923309
null
0
0
0
0
0
0
3
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CESIUM SULFATE
010294-54-9
25,137
dicesium;sulfate
[O-]S(=O)(=O)[O-].[Cs+].[Cs+]
InChI=1S/2Cs.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
FLJPGEWQYJVDPF-UHFFFAOYSA-L
Cs2O4S
361.88
361.762634
null
88.6
62
0
0
4
0
7
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
4-CHLOROBUTYL ACETATE
006962-92-1
23,399
4-chlorobutyl acetate
CC(=O)OCCCCCl
InChI=1S/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
PYLDCZJUHYVOAF-UHFFFAOYSA-N
C6H11ClO2
150.6
150.044757
1.8
26.3
83
0
0
2
5
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-CYSTEINE
000052-90-4
5,862
(2R)-2-amino-3-sulfanylpropanoic acid
C([C@@H](C(=O)O)N)S
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
XUJNEKJLAYXESH-REOHCLBHSA-N
C3H7NO2S
121.16
121.01975
-2.5
64.3
75
0
3
4
2
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
MOLYBDENUM DISILICIDE
012136-78-6
6,336,985
null
[Si]=[Mo]=[Si]
InChI=1S/Mo.2Si
YXTPWUNVHCYOSP-UHFFFAOYSA-N
MoSi2
152.12
153.859257
null
0
18
0
0
0
0
3
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CESIUM BROMIDE
007787-69-1
24,592
cesium bromide
[Br-].[Cs+]
InChI=1S/BrH.Cs/h1H;/q;+1/p-1
LYQFWZFBNBDLEO-UHFFFAOYSA-M
BrCs
212.81
211.82379
null
0
2
0
0
1
0
2
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
FORMOTHION
002540-82-1
17,345
2-dimethoxyphosphinothioylsulfanyl-N-formyl-N-methylacetamide
CN(C=O)C(=O)CSP(=S)(OC)OC
InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3
AIKKULXCBHRFOS-UHFFFAOYSA-N
C6H12NO4PS2
257.3
256.994537
1.5
113
252
0
0
6
5
14
null
Decomposes on distillation
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TETRABUTYLAMMONIUM BROMIDE
001643-19-2
74,236
tetrabutylazanium bromide
CCCC[N+](CCCC)(CCCC)CCCC.[Br-]
InChI=1S/C16H36N.BrH/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
JRMUNVKIHCOMHV-UHFFFAOYSA-M
C16H36BrN
322.37
321.20311
null
0
116
0
0
1
12
18
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
1
0
0
1
0
0
1
TETRAETHYLAMMONIUM FLUORIDE HYDRATE
098330-04-2
16,211,652
tetraethylazanium;fluoride;hydrate
CC[N+](CC)(CC)CC.O.[F-]
InChI=1S/C8H20N.FH.H2O/c1-5-9(6-2,7-3)8-4;;/h5-8H2,1-4H3;1H;1H2/q+1;;/p-1
YEKUWOWHPVKTCQ-UHFFFAOYSA-M
C8H22FNO
167.26
167.168543
null
1
47
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
AMMONIUM OXALATE MONOHYDRATE
006009-70-7
62,600
azane;oxalic acid;hydrate
C(=O)(C(=O)O)O.N.N.O
InChI=1S/C2H2O4.2H3N.H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);2*1H3;1H2
MSMNVXKYCPHLLN-UHFFFAOYSA-N
C2H10N2O5
142.11
142.058971
null
77.6
71
0
5
7
1
9
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
RUTHENIUM RED
011103-72-3
117,587,625
azane;bis(oxygen(2-));bis(ruthenium(3+));ruthenium(4+);hexachloride
N.N.N.N.N.N.N.N.N.N.N.N.N.N.[O-2].[O-2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ru+3].[Ru+3].[Ru+4]
InChI=1S/6ClH.14H3N.2O.3Ru/h6*1H;14*1H3;;;;;/q;;;;;;;;;;;;;;;;;;;;2*-2;2*+3;+4/p-6
GOOXRYWLNNXLFL-UHFFFAOYSA-H
Cl6H42N14O2Ru3
786.3
788.88702
null
16
0
0
14
22
0
25
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2-BROMOETHYLAMINE HYDROBROMIDE
002576-47-8
2,774,217
2-bromoethanamine;hydrobromide
C(CBr)N.Br
InChI=1S/C2H6BrN.BrH/c3-1-2-4;/h1-2,4H2;1H
WJAXXWSZNSFVNG-UHFFFAOYSA-N
C2H7Br2N
204.89
204.89247
null
26
10
0
2
1
1
5
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
DIACETONE ACRYLAMIDE
002873-97-4
17,888
N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide
CC(=O)CC(C)(C)NC(=O)C=C
InChI=1S/C9H15NO2/c1-5-8(12)10-9(3,4)6-7(2)11/h5H,1,6H2,2-4H3,(H,10,12)
OMNKZBIFPJNNIO-UHFFFAOYSA-N
C9H15NO2
169.22
169.110279
0.4
46.2
207
0
1
2
4
12
null
248 °F at 8 mmHg (NTP, 1992)
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
LITHIUM TRIFLUOROMETHANESULPHONATE
033454-82-9
3,664,839
lithium trifluoromethanesulfonate
[Li+].C(F)(F)(F)S(=O)(=O)[O-]
InChI=1S/CHF3O3S.Li/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1
MCVFFRWZNYZUIJ-UHFFFAOYSA-M
CF3LiO3S
156
155.968028
null
65.6
162
0
0
6
0
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CALCIUM OXALATE MONOHYDRATE
005794-28-5
165,350
calcium;oxalate;hydrate
C(=O)(C(=O)[O-])[O-].O.[Ca+2]
InChI=1S/C2H2O4.Ca.H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;1H2/q;+2;/p-2
LQHWSGSWNOHVHO-UHFFFAOYSA-L
C2H2CaO5
146.11
145.952814
null
81.3
60
0
1
5
0
8
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
LITHIUM PHOSPHATE
010377-52-3
165,867
trilithium;phosphate
[Li+].[Li+].[Li+].[O-]P(=O)([O-])[O-]
InChI=1S/3Li.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3
TWQULNDIKKJZPH-UHFFFAOYSA-K
Li3O4P
115.9
116.001431
null
86.3
36
0
0
4
0
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LITHIUM DIHYDROGEN PHOSPHATE
013453-80-0
23,669,251
lithium dihydrogen phosphate
[Li+].OP(=O)(O)[O-]
InChI=1S/Li.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1
SNKMVYBWZDHJHE-UHFFFAOYSA-M
H2LiO4P
104
103.985074
null
80.6
61
0
2
4
0
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LITHIUM OXALATE
000553-91-3
68,383
dilithium;oxalate
[Li+].[Li+].C(=O)(C(=O)[O-])[O-]
InChI=1S/C2H2O4.2Li/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2
YNQRWVCLAIUHHI-UHFFFAOYSA-L
C2Li2O4
102
102.011665
null
80.3
60
0
0
4
0
8
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CADMIUM TELLURIDE
001306-25-8
91,501
tellanylidenecadmium
[Cd]=[Te]
InChI=1S/Cd.Te
RPPBZEBXAAZZJH-UHFFFAOYSA-N
CdTe
240
243.809588
null
0
2
0
0
0
0
2
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-TRIBROMOPROPANE
000096-11-7
7,279
1,2,3-tribromopropane
C(C(CBr)Br)Br
InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2
FHCLGDLYRUPKAM-UHFFFAOYSA-N
C3H5Br3
280.78
279.79209
2.6
0
25
0
0
0
2
6
null
null
0
1
1
1
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,5-DIBROMOPENTANE
000111-24-0
8,100
1,5-dibromopentane
C(CCBr)CCBr
InChI=1S/C5H10Br2/c6-4-2-1-3-5-7/h1-5H2
IBODDUNKEPPBKW-UHFFFAOYSA-N
C5H10Br2
229.94
229.91288
2.8
0
25
0
0
0
4
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,5-HEXANEDIOL
002935-44-6
18,049
hexane-2,5-diol
CC(CCC(C)O)O
InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
OHMBHFSEKCCCBW-UHFFFAOYSA-N
C6H14O2
118.17
118.09938
0.4
40.5
46
0
2
2
3
8
101 °C
216 °C
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
11-BROMOUNDECANOIC ACID
002834-05-1
17,812
11-bromoundecanoic acid
C(CCCCCBr)CCCCC(=O)O
InChI=1S/C11H21BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14)
IUDGNRWYNOEIKF-UHFFFAOYSA-N
C11H21BrO2
265.19
264.07249
4.5
37.3
137
0
1
2
10
14
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
ETHYL CYANOGLYOXYLATE-2-OXIME
003849-21-6
6,399,078
ethyl 2-cyano-2-hydroxyiminoacetate
CCOC(=O)C(=NO)C#N
InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3
LCFXLZAXGXOXAP-UHFFFAOYSA-N
C5H6N2O3
142.11
142.037842
1.3
82.7
200
0
1
5
3
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LITHIUM THIOCYANATE HYDRATE
123333-85-7
16,211,966
lithium;thiocyanate;hydrate
[Li+].C(#N)[S-].O
InChI=1S/CHNS.Li.H2O/c2-1-3;;/h3H;;1H2/q;+1;/p-1
UNTVNJAFDYEXLD-UHFFFAOYSA-M
CH2LiNOS
83.1
83.001713
null
25.8
34
0
1
3
0
5
null
null
0
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
CERIUM OXALATE
000139-42-4
165,565
bis(cerium(3+));oxalate
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Ce+3].[Ce+3]
InChI=1S/3C2H2O4.2Ce/c3*3-1(4)2(5)6;;/h3*(H,3,4)(H,5,6);;/q;;;2*+3/p-6
ZMZNLKYXLARXFY-UHFFFAOYSA-H
C6Ce2O12
544.29
543.74987
null
241
60
0
0
12
0
20
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
SAMARIUM OXALATE DECAHYDRATE
014175-03-2
121,488,066
oxalic acid;samarium;decahydrate
C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.O.O.O.O.O.O.O.O.O.O.[Sm].[Sm]
InChI=1S/3C2H2O4.10H2O.2Sm/c3*3-1(4)2(5)6;;;;;;;;;;;;/h3*(H,3,4)(H,5,6);10*1H2;;
IKPDQYODFRQYAD-UHFFFAOYSA-N
C6H26O22Sm2
751
755.93353
null
234
71
0
16
22
3
30
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
VANADIUM(IV,V) OXIDE
012037-42-2
72,720,435
dioxovanadiooxy(dioxo)vanadium;tetrakis(dioxovanadium)
O=[V]=O.O=[V]=O.O=[V]=O.O=[V]=O.O=[V](=O)O[V](=O)=O
InChI=1S/13O.6V
FTGZPVKRMCXHDZ-UHFFFAOYSA-N
O13V6
513.64
513.597636
null
214
142
0
0
13
0
19
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
2,2-DICHLOROETHANOL
000598-38-9
11,718
2,2-dichloroethanol
C(C(Cl)Cl)O
InChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2
IDJOCJAIQSKSOP-UHFFFAOYSA-N
C2H4Cl2O
114.96
113.96392
0.4
20.2
21
0
1
1
1
5
173 °F (NTP, 1992)
295 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OXIMINO METHOMYL
013749-94-5
5,365,286
methyl (1E)-N-hydroxyethanimidothioate
C/C(=N\O)/SC
InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3/b4-3+
TYEVWCPZVQACAE-ONEGZZNKSA-N
C3H7NOS
105.16
105.024835
0.9
57.9
61
0
1
3
1
6
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CHROMIUM(II) CHLORIDE
010049-05-5
24,871
dichlorochromium
Cl[Cr]Cl
InChI=1S/2ClH.Cr/h2*1H;/q;;+2/p-2
XBWRJSSJWDOUSJ-UHFFFAOYSA-L
Cl2Cr
122.9
121.87821
null
0
2
0
0
0
0
3
null
1200 °C
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LEUPEPTIN HEMISULFATE FROM MICROBIAL SOURCE
103476-89-7
2,733,491
bis((2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide);sulfuric acid
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.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.OS(=O)(=O)O
InChI=1S/2C20H38N6O4.H2O4S/c2*1-12(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;1-5(2,3)4/h2*11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);(H2,1,2,3,4)/t2*15-,16-,17-;/m00./s1
CIPMKIHUGVGQTG-VFFZMTJFSA-N
C40H78N12O12S
951.2
950.558287
null
421
683
0
12
14
28
65
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
TUNGSTIC ACID, SODIUM SALT, DIHYDRATE
010213-10-2
150,191
disodium;dioxido(dioxo)tungsten;dihydrate
O.O.[O-][W](=O)(=O)[O-].[Na+].[Na+]
InChI=1S/2Na.2H2O.4O.W/h;;2*1H2;;;;;/q2*+1;;;;;2*-1;
WPZFLQRLSGVIAA-UHFFFAOYSA-N
H4Na2O6W
329.85
329.93126
null
82.3
62
0
2
6
0
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,2-DIBROMOTETRACHLOROETHANE
000630-25-1
69,426
1,2-dibromo-1,1,2,2-tetrachloroethane
C(C(Cl)(Cl)Br)(Cl)(Cl)Br
InChI=1S/C2Br2Cl4/c3-1(5,6)2(4,7)8
WJUKOGPNGRUXMG-UHFFFAOYSA-N
C2Br2Cl4
325.6
325.70709
4.3
0
78
0
0
0
1
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2-DIETHYL-1,3-PROPANEDIOL
000115-76-4
8,284
2,2-diethylpropane-1,3-diol
CCC(CC)(CO)CO
InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3
XRVCFZPJAHWYTB-UHFFFAOYSA-N
C7H16O2
132.2
132.11503
0.8
40.5
61
0
2
2
4
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
(Z)-2-BUTENE-1,4-DIOL
006117-80-2
643,790
(Z)-but-2-ene-1,4-diol
C(/C=C\CO)O
InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1-
ORTVZLZNOYNASJ-UPHRSURJSA-N
C4H8O2
88.11
88.052429
-0.8
40.5
34
0
2
2
2
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-CANAVANINE
000543-38-4
439,202
(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid
C(CON=C(N)N)[C@@H](C(=O)O)N
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
FSBIGDSBMBYOPN-VKHMYHEASA-N
C5H12N4O3
176.17
176.09094
-4.8
137
178
0
4
5
5
12
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
LITHIUM METAPHOSPHATE
013762-75-9
23,667,996
null
[Li+].[O-]P(=O)=O
InChI=1S/Li.HO3P/c;1-4(2)3/h;(H,1,2,3)/q+1;/p-1
MRVHOJHOBHYHQL-UHFFFAOYSA-M
LiO3P
85.9
85.974509
null
57.2
49
0
0
3
0
5
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DISODIUM TARTRATE
000868-18-8
162,637
disodium;(2R,3R)-2,3-dihydroxybutanedioate
[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Na+].[Na+]
InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1
HELHAJAZNSDZJO-OLXYHTOASA-L
C4H4Na2O6
194.05
193.980326
null
121
123
0
2
6
1
12
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
HEPTYL CYANIDE
000124-12-9
31,286
octanenitrile
CCCCCCCC#N
InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
YSIMAPNUZAVQER-UHFFFAOYSA-N
C8H15N
125.21
125.12045
2.8
23.8
88
0
0
1
5
9
null
null
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
CYSTAMINE DIHYDROCHLORIDE
000056-17-7
5,941
2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride
C(CSSCCN)N.Cl.Cl
InChI=1S/C4H12N2S2.2ClH/c5-1-3-7-8-4-2-6;;/h1-6H2;2*1H
YUFRRMZSSPQMOS-UHFFFAOYSA-N
C4H14Cl2N2S2
225.2
223.997546
null
103
37
0
4
4
5
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BARIUM CARBONATE-13C
051956-33-3
12,598,096
barium(2+);oxo(113C)methanediolate
[13C](=O)([O-])[O-].[Ba+2]
InChI=1S/CH2O3.Ba/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2/i1+1;
AYJRCSIUFZENHW-YTBWXGASSA-L
CBaO3
198.33
198.893346
null
63.2
18
0
0
3
0
5
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
DL-CYSTINE
000923-32-0
595
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid
C(C(C(=O)O)N)SSCC(C(=O)O)N
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
LEVWYRKDKASIDU-UHFFFAOYSA-N
C6H12N2O4S2
240.3
240.023849
-6.3
177
192
0
4
8
7
14
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BIS(2-HYDROXYETHYL)DIMETHYLAMMONIUM CHLORIDE
038402-02-7
162,303
bis(2-hydroxyethyl)-dimethylazanium chloride
C[N+](C)(CCO)CCO.[Cl-]
InChI=1S/C6H16NO2.ClH/c1-7(2,3-5-8)4-6-9;/h8-9H,3-6H2,1-2H3;1H/q+1;/p-1
OPVXPOIGBSHXNM-UHFFFAOYSA-M
C6H16ClNO2
169.65
169.086956
null
40.5
65
0
2
3
4
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1