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
OCTAFLUOROADIPIC ACID
000336-08-3
67,640
2,2,3,3,4,4,5,5-octafluorohexanedioic acid
C(=O)(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)O
InChI=1S/C6H2F8O4/c7-3(8,1(15)16)5(11,12)6(13,14)4(9,10)2(17)18/h(H,15,16)(H,17,18)
AXRSOGFYDSXLQX-UHFFFAOYSA-N
C6H2F8O4
290.06
289.982534
2
74.6
340
0
2
12
5
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N,N'-DIMETHYL-1,6-HEXANEDIAMINE
013093-04-4
83,131
N,N'-dimethylhexane-1,6-diamine
CNCCCCCCNC
InChI=1S/C8H20N2/c1-9-7-5-3-4-6-8-10-2/h9-10H,3-8H2,1-2H3
MDKQJOKKKZNQDG-UHFFFAOYSA-N
C8H20N2
144.26
144.162649
0.8
24.1
47
0
2
2
7
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
STANNOUS OLEATE
001912-84-1
22,297,784
bis((Z)-octadec-9-enoate);tin(2+)
CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Sn+2]
InChI=1S/2C18H34O2.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;
PXRFIHSUMBQIOK-CVBJKYQLSA-L
C36H66O4Sn
681.6
682.398313
null
80.3
228
0
0
4
28
41
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
1-IODOPERFLUOROPROPANE
000754-34-7
33,977
1,1,1,2,2,3,3-heptafluoro-3-iodopropane
C(C(F)(F)F)(C(F)(F)I)(F)F
InChI=1S/C3F7I/c4-1(5,2(6,7)8)3(9,10)11
XTGYEAXBNRVNQU-UHFFFAOYSA-N
C3F7I
295.93
295.89329
3.4
0
146
0
0
7
1
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ZINC ACETYLACETONATE HYDRATE
108503-47-5
10,912,358
bis((Z)-4-hydroxypent-3-en-2-one);zinc
C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.[Zn]
InChI=1S/2C5H8O2.Zn/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/b2*4-3-;
KNXAKZGJNLAYCJ-FDGPNNRMSA-N
C10H16O4Zn
265.6
264.034001
null
74.6
239
0
2
4
2
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SAMARIUM CARBONATE
005895-47-6
165,370
bis(samarium(3+));tricarbonate
C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[Sm+3].[Sm+3]
InChI=1S/3CH2O3.2Sm/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6
QCZFMLDHLOYOQJ-UHFFFAOYSA-H
C3O9Sm2
480.7
485.79619
null
190
18
0
0
9
0
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
AMMONIUM HEXAFLUOROTANTALATE
033380-11-9
22,628,874
azanium hexafluorotantalum(1-)
[NH4+].F[Ta-](F)(F)(F)(F)F
InChI=1S/6FH.H3N.Ta/h6*1H;1H3;/q;;;;;;;+5/p-5
RZFFBJSLSJWTAI-UHFFFAOYSA-I
F6H4NTa
312.977
312.97279
null
1
62
0
1
7
0
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,2,6-HEXANETRIOL
000106-69-4
7,823
hexane-1,2,6-triol
C(CCO)CC(CO)O
InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2
ZWVMLYRJXORSEP-UHFFFAOYSA-N
C6H14O3
134.17
134.094294
-0.7
60.7
56
0
3
3
5
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
RICINOLEIC ACID
000141-22-0
643,684
(Z,12R)-12-hydroxyoctadec-9-enoic acid
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1
WBHHMMIMDMUBKC-QJWNTBNXSA-N
C18H34O3
298.5
298.250795
5.7
57.5
261
0
2
3
15
21
null
245 °C at 10 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM TRIFLUOROMETHANESULFONATE
002926-30-9
23,676,748
sodium trifluoromethanesulfonate
C(F)(F)(F)S(=O)(=O)[O-].[Na+]
InChI=1S/CHF3O3S.Na/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1
XGPOMXSYOKFBHS-UHFFFAOYSA-M
CF3NaO3S
172.06
171.941794
null
65.6
162
0
0
6
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GAMMA-LINOLENIC ACID
000506-26-3
5,280,933
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
VZCCETWTMQHEPK-QNEBEIHSSA-N
C18H30O2
278.4
278.22458
5.9
37.3
301
0
1
2
13
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM OLEATE
000143-18-0
23,665,571
potassium (Z)-octadec-9-enoate
CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[K+]
InChI=1S/C18H34O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;
MLICVSDCCDDWMD-KVVVOXFISA-M
C18H33KO2
320.6
320.211762
null
40.1
239
0
0
2
15
21
140 °F CC
null
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHYL DIETHOXYACETATE
006065-82-3
80,169
ethyl 2,2-diethoxyacetate
CCOC(C(=O)OCC)OCC
InChI=1S/C8H16O4/c1-4-10-7(9)8(11-5-2)12-6-3/h8H,4-6H2,1-3H3
XCLBIKIQSCTANZ-UHFFFAOYSA-N
C8H16O4
176.21
176.104859
1.1
44.8
118
0
0
4
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(+)-N,N'-DIALLYLTARTARDIAMIDE
058477-85-3
94,074
(2R,3R)-2,3-dihydroxy-N,N'-bis(prop-2-enyl)butanediamide
C=CCNC(=O)[C@@H]([C@H](C(=O)NCC=C)O)O
InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16)/t7-,8-/m1/s1
ZRKLEAHGBNDKHM-HTQZYQBOSA-N
C10H16N2O4
228.24
228.111007
-1.1
98.7
250
0
4
4
7
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
COPPER(II) ETHYLACETOACETATE
014284-06-1
131,873,662
copper bis(ethyl 3-oxobutanoate)
CCOC(=O)[CH-]C(=O)C.CCOC(=O)[CH-]C(=O)C.[Cu+2]
InChI=1S/2C6H9O3.Cu/c2*1-3-9-6(8)4-5(2)7;/h2*4H,3H2,1-2H3;/q2*-1;+2
OXFZSJOUPRCPJO-UHFFFAOYSA-N
C12H18CuO6
321.81
321.039935
null
86.7
271
0
0
8
4
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAETHYLAMMONIUM HYDROGEN SULFATE
016873-13-5
167,582
hydrogen sulfate;tetraethylazanium
CC[N+](CC)(CC)CC.OS(=O)(=O)[O-]
InChI=1S/C8H20N.H2O4S/c1-5-9(6-2,7-3)8-4;1-5(2,3)4/h5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
CREVBWLEPKAZBH-UHFFFAOYSA-M
C8H21NO4S
227.32
227.119129
null
85.8
123
0
1
4
4
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
AZELAIC ACID
000123-99-9
2,266
nonanedioic acid
C(CCCC(=O)O)CCCC(=O)O
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
BDJRBEYXGGNYIS-UHFFFAOYSA-N
C9H16O4
188.22
188.104859
1.6
74.6
147
0
2
4
8
13
210 °C (closed cup)
357.1 °C; 287 °C at 100 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PERFLUOROOCTYL BROMIDE
000423-55-2
9,873
1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26
WTWWXOGTJWMJHI-UHFFFAOYSA-N
C8BrF17
498.96
497.89119
6.9
0
527
0
0
17
6
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,1-DIMETHYLUREA
000598-94-7
11,737
1,1-dimethylurea
CN(C)C(=O)N
InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
YBBLOADPFWKNGS-UHFFFAOYSA-N
C3H8N2O
88.11
88.063663
-0.8
46.3
59
0
1
1
0
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAETHYLPHOSPHONIUM BROMIDE
004317-07-1
9,859,378
tetraethylphosphanium bromide
CC[P+](CC)(CC)CC.[Br-]
InChI=1S/C8H20P.BrH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1
LIXPXSXEKKHIRR-UHFFFAOYSA-M
C8H20BrP
227.12
226.0486
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
RESOLVE-AL
015522-71-1
5,486,784
europium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
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.[Eu+3]
InChI=1S/3C11H20O2.Eu/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3/b3*8-7-;
DVUACRCEVJAWMS-LWTKGLMZSA-K
C33H57EuO6
701.8
702.33675
null
120
199
0
0
6
9
40
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTADECYL SODIUM SULFATE
001120-04-3
23,673,604
sodium octadecyl sulfate
CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChI=1S/C18H38O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1
NWZBFJYXRGSRGD-UHFFFAOYSA-M
C18H37NaO4S
372.5
372.231025
null
74.8
328
0
0
4
18
24
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ERBIUM SULFATE OCTAHYDRATE
010031-52-4
25,021,617
bis(erbium(3+));trisulfate;octahydrate
O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Er+3].[Er+3]
InChI=1S/2Er.3H2O4S.8H2O/c;;3*1-5(2,3)4;;;;;;;;/h;;3*(H2,1,2,3,4);8*1H2/q2*+3;;;;;;;;;;;/p-6
SMNPRCXUVYGCAE-UHFFFAOYSA-H
Er2H16O20S3
766.8
765.802386
null
274
62
0
8
20
0
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRANS-2-OCTENAL
002548-87-0
5,283,324
(E)-oct-2-enal
CCCCC/C=C/C=O
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
LVBXEMGDVWVTGY-VOTSOKGWSA-N
C8H14O
126.2
126.104465
2.6
17.1
84
0
0
1
5
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHYTOL, MIXTURE OF ISOMERS
007541-49-3
5,366,244
(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol
CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+
BOTWFXYSPFMFNR-HMMYKYKNSA-N
C20H40O
296.5
296.307916
8.2
20.2
255
0
1
1
13
21
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
3-(TRIMETHYLAMMONIUM)PROPANESULFONATE
021865-17-8
30,837
3-(trimethylazaniumyl)propane-1-sulfonate
C[N+](C)(C)CCCS(=O)(=O)[O-]
InChI=1S/C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10/h4-6H2,1-3H3
WFJHXXPYPMNRPK-UHFFFAOYSA-N
C6H15NO3S
181.26
181.077265
-0.6
65.6
184
0
0
3
3
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DITHIOERYTHRITOL
006892-68-8
439,352
(2R,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+
VHJLVAABSRFDPM-ZXZARUISSA-N
C4H10O2S2
154.3
154.012222
-0.4
42.5
52
0
4
4
3
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-BROMO-2,2-DIMETHYL-1-PROPANOL
040894-00-6
142,501
3-bromo-2,2-dimethylpropan-1-ol
CC(C)(CO)CBr
InChI=1S/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
KQOQXYPZBYTICM-UHFFFAOYSA-N
C5H11BrO
167.04
165.99933
1.5
20.2
52
0
1
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
L-LYSINE ETHYL ESTER DIHYDROCHLORIDE
003844-53-9
107,468
ethyl (2S)-2,6-diaminohexanoate;dihydrochloride
CCOC(=O)[C@H](CCCCN)N.Cl.Cl
InChI=1S/C8H18N2O2.2ClH/c1-2-12-8(11)7(10)5-3-4-6-9;;/h7H,2-6,9-10H2,1H3;2*1H/t7-;;/m0../s1
DZIYAIZKJOHVQC-KLXURFKVSA-N
C8H20Cl2N2O2
247.16
246.090183
null
78.3
128
0
4
4
7
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
AMMONIUM CITRATE, TRIBASIC
003458-72-8
18,954
triazanium;2-hydroxypropane-1,2,3-tricarboxylate
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+]
InChI=1S/C6H8O7.3H3N/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);3*1H3
YWYZEGXAUVWDED-UHFFFAOYSA-N
C6H17N3O7
243.22
243.10665
null
144
211
0
4
7
2
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAETHYLAMMONIUM ACETATE
001185-59-7
102,017
tetraethylazanium acetate
CC[N+](CC)(CC)CC.CC(=O)[O-]
InChI=1S/C8H20N.C2H4O2/c1-5-9(6-2,7-3)8-4;1-2(3)4/h5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
GTCDARUMAMVCRO-UHFFFAOYSA-M
C10H23NO2
189.3
189.172879
null
40.1
73
0
0
2
4
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
DI-TERT-BUTYL AZODICARBOXYLATE
000870-50-8
97,268
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C
InChI=1S/C10H18N2O4/c1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6/h1-6H3
QKSQWQOAUQFORH-UHFFFAOYSA-N
C10H18N2O4
230.26
230.126657
2.9
77.3
267
0
0
4
4
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
YTTRIUM(III) HEXAFLUOROACETYLACETONATE
018911-76-7
2,778,093
tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);yttrium(3+)
C(=C(C(F)(F)F)[O-])C(=O)C(F)(F)F.C(=C(C(F)(F)F)[O-])C(=O)C(F)(F)F.C(=C(C(F)(F)F)[O-])C(=O)C(F)(F)F.[Y+3]
InChI=1S/3C5H2F6O2.Y/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/q;;;+3/p-3
VJOUMINOGFSOBW-UHFFFAOYSA-K
C15H3F18O6Y
710.06
709.870058
null
120
210
0
0
24
3
40
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRADECYL ALDEHYDE
000124-25-4
31,291
tetradecanal
CCCCCCCCCCCCCC=O
InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3
UHUFTBALEZWWIH-UHFFFAOYSA-N
C14H28O
212.37
212.214016
6
17.1
121
0
0
1
12
15
null
166.00 °C. @ 24.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TETRAKIS (2,2,6,6-TETRAMETHYL-6,6-HEPTANEDIONATE) ZIRCONIUM
018865-74-2
131,850,348
tetrakis(2,2,6,6-tetramethylheptane-3,5-dione);zirconium(4+)
CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C.CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C.CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C.CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C.[Zr+4]
InChI=1S/4C11H19O2.Zr/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;/h4*7H,1-6H3;/q4*-1;+4
MOOILSXNGBFZKZ-UHFFFAOYSA-N
C44H76O8Zr
824.3
822.458718
null
137
964
0
0
12
8
53
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHYLENEDIAMINE TETRAACETIC ACID TRIPOTASSIUM SALT
017572-97-3
62,717
tripotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[K+].[K+].[K+]
InChI=1S/C10H16N2O8.3K/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;3*+1/p-3
FYZXEMANQYHCFX-UHFFFAOYSA-K
C10H13K3N2O8
406.51
405.95831
null
164
351
0
1
10
8
23
null
null
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
1
RESOLVE-AL GD
014768-15-1
5,483,717
gadolinium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
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.[Gd+3]
InChI=1S/3C11H20O2.Gd/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3/b3*8-7-;
DPHFYRREQBVMBY-LWTKGLMZSA-K
C33H57GdO6
707
707.33963
null
120
199
0
0
6
9
40
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-BROMO-1-HEXANOL
004286-55-9
77,970
6-bromohexan-1-ol
C(CCCBr)CCO
InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2
FCMCSZXRVWDVAW-UHFFFAOYSA-N
C6H13BrO
181.07
180.01498
1.7
20.2
39
0
1
1
5
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAOCTYLAMMONIUM BROMIDE
014866-33-2
2,734,117
tetraoctylazanium bromide
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChI=1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
QBVXKDJEZKEASM-UHFFFAOYSA-M
C32H68BrN
546.8
545.45351
null
0
281
0
0
1
28
34
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAETHYLAMMONIUM IODIDE
000068-05-3
6,225
tetraethylazanium iodide
CC[N+](CC)(CC)CC.[I-]
InChI=1S/C8H20N.HI/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1
UQFSVBXCNGCBBW-UHFFFAOYSA-M
C8H20IN
257.16
257.06405
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
ZINC HYDROXIDE
020427-58-1
9,812,759
zinc dihydroxide
[OH-].[OH-].[Zn+2]
InChI=1S/2H2O.Zn/h2*1H2;/q;;+2/p-2
UGZADUVQMDAIAO-UHFFFAOYSA-L
H2O2Zn
99.4
97.934621
null
2
0
0
2
2
0
3
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
ALUMINUM STEARATE
000300-92-5
16,682,938
null
CCCCCCCCCCCCCCCCCC(=O)O[Al]OC(=O)CCCCCCCCCCCCCCCCC.O
InChI=1S/2C18H36O2.Al.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*2-17H2,1H3,(H,19,20);;1H2/q;;+2;/p-2
ZFBYSSBIQZUBBE-UHFFFAOYSA-L
C36H72AlO5
611.9
611.519514
null
53.6
497
0
1
5
36
42
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
FERRIC PHOSPHATE
010045-86-0
24,861
iron(3+) phosphate
[O-]P(=O)([O-])[O-].[Fe+3]
InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3
WBJZTOZJJYAKHQ-UHFFFAOYSA-K
FeO4P
150.82
150.888356
null
86.3
36
0
0
4
0
6
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
(+-)3-HYDROXYBUTANOIC ACID MONOSODIUM SALT
000306-31-0
23,676,771
sodium 3-hydroxybutanoate
CC(CC(=O)[O-])O.[Na+]
InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1
NBPUSGBJDWCHKC-UHFFFAOYSA-M
C4H7NaO3
126.09
126.029288
null
60.4
73
0
1
3
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4-PENTYN-1-OL
005390-04-5
79,346
pent-4-yn-1-ol
C#CCCCO
InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2
CRWVOXFUXPYTRK-UHFFFAOYSA-N
C5H8O
84.12
84.057515
0.5
20.2
57
0
1
1
2
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM PENTACHLORONITROSYLRUTHENIUM (II)
014854-54-7
159,753
dipotassium;azanylidyneoxidanium;ruthenium(2+);pentachloride
N#[O+].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[K+].[Ru+2]
InChI=1S/5ClH.2K.NO.Ru/c;;;;;;;1-2;/h5*1H;;;;/q;;;;;3*+1;+2/p-5
FCWXUHRWZLOTGH-UHFFFAOYSA-I
Cl5K2NORu
386.5
386.671055
null
24.8
10
0
0
6
0
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DECYLTRIMETHOXYSILANE
005575-48-4
2,758,023
decyl(trimethoxy)silane
CCCCCCCCCC[Si](OC)(OC)OC
InChI=1S/C13H30O3Si/c1-5-6-7-8-9-10-11-12-13-17(14-2,15-3)16-4/h5-13H2,1-4H3
KQAHMVLQCSALSX-UHFFFAOYSA-N
C13H30O3Si
262.46
262.196421
null
27.7
152
0
0
3
12
17
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
COPPER (II) 2,4-PENTANEDIONATE
013395-16-9
13,669,119
copper bis(pentane-2,4-dione)
CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Cu+2]
InChI=1S/2C5H7O2.Cu/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2
KMOVDRADWUSGIH-UHFFFAOYSA-N
C10H14CuO4
261.76
261.018806
null
68.3
196
0
0
6
4
15
null
Sublimes
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SAMARIUM CHLORIDE HEXAHYDRATE
013465-55-9
16,211,489
trichlorosamarium;hexahydrate
O.O.O.O.O.O.Cl[Sm](Cl)Cl
InChI=1S/3ClH.6H2O.Sm/h3*1H;6*1H2;/q;;;;;;;;;+3/p-3
TXVNDKHBDRURNU-UHFFFAOYSA-K
Cl3H12O6Sm
364.8
364.88968
null
6
8
0
6
6
0
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHYLENEDIAMINETETRAACETIC ACID DISODIUM-CALCIUM
000062-33-9
6,093,170
calcium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ca+2]
InChI=1S/C10H16N2O8.Ca.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;2*+1/p-4
SHWNNYZBHZIQQV-UHFFFAOYSA-J
C10H12CaN2Na2O8
374.27
374.001495
null
167
293
0
0
10
7
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXACOSANOIC ACID
000506-46-7
10,469
hexacosanoic acid
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)
XMHIUKTWLZUKEX-UHFFFAOYSA-N
C26H52O2
396.7
396.396731
11.8
37.3
301
0
1
2
24
28
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PENTAETHYLENE GLYCOL
004792-15-8
62,551
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
C(COCCOCCOCCOCCO)O
InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2
JLFNLZLINWHATN-UHFFFAOYSA-N
C10H22O6
238.28
238.141638
-1.7
77.4
108
0
2
6
13
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
STRONTIUM BROMIDE HEXAHYDRATE
007789-53-9
165,644
strontium;dibromide;hexahydrate
O.O.O.O.O.O.[Br-].[Br-].[Sr+2]
InChI=1S/2BrH.6H2O.Sr/h2*1H;6*1H2;/q;;;;;;;;+2/p-2
FLMJUJXBFKFYOZ-UHFFFAOYSA-L
Br2H12O6Sr
355.52
355.80363
null
6
0
0
6
8
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAHEXADECYLAMMONIUM BROMIDE
139653-55-7
12,073,128
tetrahexadecylazanium bromide
CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Br-]
InChI=1S/C64H132N.BrH/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;/h5-64H2,1-4H3;1H/q+1;/p-1
RBIRNUUGKIFHKK-UHFFFAOYSA-M
C64H132BrN
995.6
993.95432
null
0
670
0
0
1
60
66
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAOCTADECYLAMMONIUM BROMIDE
063462-99-7
3,017,419
tetraoctadecylazanium bromide
CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Br-]
InChI=1S/C72H148N.BrH/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;/h5-72H2,1-4H3;1H/q+1;/p-1
BUXYZRAZWWVKDS-UHFFFAOYSA-M
C72H148BrN
1,107.9
1,106.07952
null
0
775
0
0
1
68
74
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DL-CARNITINE HYDROCHLORIDE
000461-05-2
5,970
(3-carboxy-2-hydroxypropyl)-trimethylazanium chloride
C[N+](C)(C)CC(CC(=O)O)O.[Cl-]
InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H
JXXCENBLGFBQJM-UHFFFAOYSA-N
C7H16ClNO3
197.66
197.081871
null
57.5
139
0
2
4
4
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ACETYL-L-CARNITINE HYDROCHLORIDE
005080-50-2
2,733,928
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium chloride
CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H/t8-;/m1./s1
JATPLOXBFFRHDN-DDWIOCJRSA-N
C9H18ClNO4
239.69
239.092436
null
63.6
219
0
1
5
6
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SILVER TRIFLUOROMETHANESULFONATE
002923-28-6
76,223
silver trifluoromethanesulfonate
C(F)(F)(F)S(=O)(=O)[O-].[Ag+]
InChI=1S/CHF3O3S.Ag/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1
QRUBYZBWAOOHSV-UHFFFAOYSA-M
CAgF3O3S
256.94
255.85712
null
65.6
145
0
0
6
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-FLUORO-2-DEOXY-D-GLUCOSE
086783-82-6
13,715,114
2-fluoro-3,4,5,6-tetrahydroxyhexanal
C(C(C(C(C(C=O)F)O)O)O)O
InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2
AOYNUTHNTBLRMT-UHFFFAOYSA-N
C6H11FO5
182.15
182.059052
-2.4
98
142
0
4
6
5
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SILVER(I) SULFIDE
021548-73-2
22,981,889
silver;sulfanylidenesilver
S=[Ag].[Ag]
InChI=1S/2Ag.S
OCWNMDUAUUAHSJ-UHFFFAOYSA-N
Ag2S
247.8
247.78192
null
32.1
2
0
0
1
0
3
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SPERMIDINE TRIHYDROCHLORIDE
000334-50-9
9,539
N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride
C(CCNCCCN)CN.Cl.Cl.Cl
InChI=1S/C7H19N3.3ClH/c8-4-1-2-6-10-7-3-5-9;;;/h10H,1-9H2;3*1H
LCNBIHVSOPXFMR-UHFFFAOYSA-N
C7H22Cl3N3
254.6
253.087931
null
64.1
56
0
6
3
7
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CADAVERINE DIHYDROCHLORIDE
001476-39-7
5,351,467
pentane-1,5-diamine;hydrochloride
C(CCN)CCN.Cl
InChI=1S/C5H14N2.ClH/c6-4-2-1-3-5-7;/h1-7H2;1H
RLNAIWYXIAJDTN-UHFFFAOYSA-N
C5H15ClN2
138.64
138.092376
null
52
25
0
3
2
4
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GOLD(III) OXIDE
001303-58-8
164,805
bis(gold(3+));tris(oxygen(2-))
[O-2].[O-2].[O-2].[Au+3].[Au+3]
InChI=1S/2Au.3O/q2*+3;3*-2
DDYSHSNGZNCTKB-UHFFFAOYSA-N
Au2O3
441.931
441.91788
null
3
0
0
0
3
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
DL-LACTIC ACID LITHIUM SALT
000867-55-0
23,673,452
lithium 2-hydroxypropanoate
[Li+].CC(C(=O)[O-])O
InChI=1S/C3H6O3.Li/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1
GKQWYZBANWAFMQ-UHFFFAOYSA-M
C3H5LiO3
96
96.039872
null
60.4
63
0
1
3
1
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SPHINGOSINE
000123-78-4
5,280,335
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
WWUZIQQURGPMPG-KRWOKUGFSA-N
C18H37NO2
299.5
299.282429
5.3
66.5
231
0
3
3
15
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYLMALONIC ACID
000516-05-2
487
2-methylpropanedioic acid
CC(C(=O)O)C(=O)O
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
ZIYVHBGGAOATLY-UHFFFAOYSA-N
C4H6O4
118.09
118.026609
0.1
74.6
103
0
2
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
2,2,3,3,4,4,5,5-OCTAFLUORO-1-PENTANOL
000355-80-6
9,641
2,2,3,3,4,4,5,5-octafluoropentan-1-ol
C(C(C(C(C(F)F)(F)F)(F)F)(F)F)O
InChI=1S/C5H4F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2,14H,1H2
JUGSKHLZINSXPQ-UHFFFAOYSA-N
C5H4F8O
232.07
232.01344
2.4
20.2
200
0
1
9
4
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PERFLUOROTETRACOSANE
001766-41-2
2,776,369
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-pentacontafluorotetracosane
C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C24F50/c25-1(26,3(29,30)5(33,34)7(37,38)9(41,42)11(45,46)13(49,50)15(53,54)17(57,58)19(61,62)21(65,66)23(69,70)71)2(27,28)4(31,32)6(35,36)8(39,40)10(43,44)12(47,48)14(51,52)16(55,56)18(59,60)20(63,64)22(67,68)24(72,73)74
AXFFGMPNSZVEDX-UHFFFAOYSA-N
C24F50
1,238.2
1,237.920158
17.2
0
1,880
0
0
50
21
74
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LUTETIUM IODIDE
013813-45-1
83,752
triiodolutetium
I[Lu](I)I
InChI=1S/3HI.Lu/h3*1H;/q;;;+3/p-3
NZOCXFRGADJTKP-UHFFFAOYSA-K
I3Lu
555.6801
555.6542
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LUTETIUM CHLORIDE
010099-66-8
24,919
trichlorolutetium
Cl[Lu](Cl)Cl
InChI=1S/3ClH.Lu/h3*1H;/q;;;+3/p-3
AEDROEGYZIARPU-UHFFFAOYSA-K
Cl3Lu
281.32
279.84734
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
MAGNESIUM ALUMINUM OXIDE
012068-51-8
9,855,501
dialuminum;magnesium;tetrakis(oxygen(2-))
[O-2].[O-2].[O-2].[O-2].[Mg+2].[Al+3].[Al+3]
InChI=1S/2Al.Mg.4O/q2*+3;+2;4*-2
UAMZXLIURMNTHD-UHFFFAOYSA-N
Al2MgO4
142.27
141.927777
null
4
0
0
0
4
0
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-BROMO-6-CHLOROHEXANE
006294-17-3
80,516
1-bromo-6-chlorohexane
C(CCCBr)CCCl
InChI=1S/C6H12BrCl/c7-5-3-1-2-4-6-8/h1-6H2
JTYUIAOHIYZBPB-UHFFFAOYSA-N
C6H12BrCl
199.51
197.98109
3
0
39
0
0
0
5
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
EUROPIUM TRIBROMIDE
013759-88-1
83,707
tribromoeuropium
Br[Eu](Br)Br
InChI=1S/3BrH.Eu/h3*1H;/q;;;+3/p-3
QEDFUJZRPHEBFG-UHFFFAOYSA-K
Br3Eu
391.68
391.6742
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRABUTYLPHOSPHONIUM NITRATE
013262-37-8
22,114,433
tetrabutylphosphanium nitrate
CCCC[P+](CCCC)(CCCC)CCCC.[N+](=O)([O-])[O-]
InChI=1S/C16H36P.NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h5-16H2,1-4H3;/q+1;-1
KUBXSUKJFAQDPV-UHFFFAOYSA-N
C16H36NO3P
321.44
321.243281
null
62.9
135
0
0
3
12
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTADECYLTRIETHOXYSILANE
007399-00-0
81,885
triethoxy(octadecyl)silane
CCCCCCCCCCCCCCCCCC[Si](OCC)(OCC)OCC
InChI=1S/C24H52O3Si/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(25-6-2,26-7-3)27-8-4/h5-24H2,1-4H3
FZMJEGJVKFTGMU-UHFFFAOYSA-N
C24H52O3Si
416.8
416.368572
null
27.7
283
0
0
3
23
28
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GADOLINIUM CHLORIDE HYDRATE
019423-81-5
186,043
gadolinium(3+);trichloride;hydrate
O.[Cl-].[Cl-].[Cl-].[Gd+3]
InChI=1S/3ClH.Gd.H2O/h3*1H;;1H2/q;;;+3;/p-3
SXVCBXHAHBCOMV-UHFFFAOYSA-K
Cl3GdH2O
281.62
280.84123
null
1
0
0
1
4
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-XYLOSE
000609-06-3
95,259
(2S,3R,4S)-2,3,4,5-tetrahydroxypentanal
C([C@@H]([C@H]([C@@H](C=O)O)O)O)O
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1
PYMYPHUHKUWMLA-WISUUJSJSA-N
C5H10O5
150.13
150.052823
-2.3
98
104
0
4
5
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-PENTANESULFONIC ACID SODIUM
022767-49-3
23,664,617
sodium pentane-1-sulfonate
CCCCCS(=O)(=O)[O-].[Na+]
InChI=1S/C5H12O3S.Na/c1-2-3-4-5-9(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
ROBLTDOHDSGGDT-UHFFFAOYSA-M
C5H11NaO3S
174.2
174.03266
null
65.6
147
0
0
3
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-BUTANESULFONIC ACID SODIUM
002386-54-1
4,096,517
sodium butane-1-sulfonate
CCCCS(=O)(=O)[O-].[Na+]
InChI=1S/C4H10O3S.Na/c1-2-3-4-8(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1
XQCHMGAOAWZUPI-UHFFFAOYSA-M
C4H9NaO3S
160.17
160.01701
null
65.6
134
0
0
3
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PROPANESULFONIC ACID SODIUM
014533-63-2
4,319,363
sodium propane-1-sulfonate
CCCS(=O)(=O)[O-].[Na+]
InChI=1S/C3H8O3S.Na/c1-2-3-7(4,5)6;/h2-3H2,1H3,(H,4,5,6);/q;+1/p-1
NPAWNPCNZAPTKA-UHFFFAOYSA-M
C3H7NaO3S
146.14
146.00136
null
65.6
122
0
0
3
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-(2-(2-CHLOROETHOXY)ETHOXY)ETHANOL
005197-62-6
78,871
2-[2-(2-chloroethoxy)ethoxy]ethanol
C(COCCOCCCl)O
InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2
KECMLGZOQMJIBM-UHFFFAOYSA-N
C6H13ClO3
168.62
168.055322
-0.3
38.7
61
0
1
3
7
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ZINC NITRIDE
001313-49-1
12,130,759
zinc azanidylidenezinc
[N-]=[Zn].[N-]=[Zn].[Zn+2]
InChI=1S/2N.3Zn/q2*-1;;;+2
AKJVMGQSGCSQBU-UHFFFAOYSA-N
N2Zn3
224.2
221.79047
null
2
6
0
0
2
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TRIETHYLENETETRAMINE TETRAHYDROCHLORIDE
004961-40-4
71,434
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;tetrahydrochloride
C(CNCCNCCN)N.Cl.Cl.Cl.Cl
InChI=1S/C6H18N4.4ClH/c7-1-3-9-5-6-10-4-2-8;;;;/h9-10H,1-8H2;4*1H
OKHMDSCYUWAQPT-UHFFFAOYSA-N
C6H22Cl4N4
292.1
292.056907
null
76.1
49
0
8
4
7
14
null
null
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-AMINO-1-HEXANOL
004048-33-3
19,960
6-aminohexan-1-ol
C(CCCO)CCN
InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2
SUTWPJHCRAITLU-UHFFFAOYSA-N
C6H15NO
117.19
117.115364
0
46.3
39
0
2
2
5
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAPROPYLAMMONIUM CHLORIDE
005810-42-4
79,880
tetrapropylazanium chloride
CCC[N+](CCC)(CCC)CCC.[Cl-]
InChI=1S/C12H28N.ClH/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1
FBEVECUEMUUFKM-UHFFFAOYSA-M
C12H28ClN
221.81
221.191028
null
0
80
0
0
1
8
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DICHLOROETHYLENEDIAMINE PLATINUM II
014096-51-6
10,903,489
dichloroplatinum;ethane-1,2-diamine
C(CN)N.Cl[Pt]Cl
InChI=1S/C2H8N2.2ClH.Pt/c3-1-2-4;;;/h1-4H2;2*1H;/q;;;+2/p-2
LMABILRJNNFCPG-UHFFFAOYSA-L
C2H8Cl2N2Pt
326.09
324.971248
null
52
8
0
2
2
1
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
AMINOACETONITRILE BISULFATE
000151-63-3
196,971
2-aminoacetonitrile;sulfuric acid
C(C#N)N.OS(=O)(=O)O
InChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4)
GTGIXCPOLMWQTC-UHFFFAOYSA-N
C2H6N2O4S
154.15
154.004828
null
133
121
0
3
6
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PALMITOLEIC ACID
000373-49-9
445,638
(Z)-hexadec-9-enoic acid
CCCCCC/C=C\CCCCCCCC(=O)O
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
SECPZKHBENQXJG-FPLPWBNLSA-N
C16H30O2
254.41
254.22458
6.4
37.3
209
0
1
2
13
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
MYRISTIC-D27 ACID
060658-41-5
16,212,357
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosadeuteriotetradecanoic acid
[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])C([2H])([2H])C(=O)O
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2
TUNFSRHWOTWDNC-RZVOLPTOSA-N
C14H28O2
255.54
255.378402
5.3
37.3
155
0
1
2
12
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TITANIUM(IV) 2-ETHYLHEXOXIDE
001070-10-6
101,956
tetrakis(2-ethylhexan-1-olate);titanium(4+)
CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].[Ti+4]
InChI=1S/4C8H17O.Ti/c4*1-3-5-6-8(4-2)7-9;/h4*8H,3-7H2,1-2H3;/q4*-1;+4
KTXWGMUMDPYXNN-UHFFFAOYSA-N
C32H68O4Ti
564.7
564.459701
null
92.2
52
0
0
4
20
37
null
null
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIS(2,2,6,6-TETRAMETHYL-3,5-HEPTANEDIONATO)LANTHANUM
014319-13-2
72,376,397
tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);lanthanum
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.[La]
InChI=1S/3C11H20O2.La/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/b3*8-7-;
VTNJXVDFRGBYJC-LWTKGLMZSA-N
C33H60LaO6
691.7
691.345353
null
112
801
0
3
6
9
40
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
10-NONADECANONE
000504-57-4
10,441
nonadecan-10-one
CCCCCCCCCC(=O)CCCCCCCCC
InChI=1S/C19H38O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
YUPOCHDBBHTUBJ-UHFFFAOYSA-N
C19H38O
282.5
282.292266
8.1
17.1
178
0
0
1
16
20
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
CREATINE ANHYDROUS
000057-00-1
586
2-[carbamimidoyl(methyl)amino]acetic acid
CN(CC(=O)O)C(=N)N
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
CVSVTCORWBXHQV-UHFFFAOYSA-N
C4H9N3O2
131.13
131.069477
-1.2
90.4
134
0
3
3
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BROMOOCTANE
000557-35-7
79,046
2-bromooctane
CCCCCCC(C)Br
InChI=1S/C8H17Br/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3
FTJHYGJLHCGQHQ-UHFFFAOYSA-N
C8H17Br
193.12
192.05136
4.3
0
52
0
0
0
5
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
MESACONIC ACID
000498-24-8
638,129
(E)-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-NSCUHMNNSA-N
C5H6O4
130.1
130.026609
-0.1
74.6
168
0
2
4
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PERLITE
093763-70-3
121,596,494
hexaaluminum;dipotassium;disodium;(dioxosilane);undecakis(oxygen(2-));pentahydrate
O.O.O.O.O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.O...
InChI=1S/6Al.2K.2Na.30O2Si.5H2O.11O/c;;;;;;;;;;30*1-3-2;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;5*1H2;;;;;;;;;;;/q6*+3;4*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;11*-2
SJLSAERUORZACY-UHFFFAOYSA-N
Al6H10K2Na2O76Si30
2,354.6
2,351.795308
null
1,040
18
0
5
76
0
116
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GALLIUM(III) ETHOXIDE
002572-25-0
86,617,037
gallium ethanolate
CC[O-].CC[O-].CC[O-].[Ga+3]
InChI=1S/3C2H5O.Ga/c3*1-2-3;/h3*2H2,1H3;/q3*-1;+3
USLHPQORLCHMOC-UHFFFAOYSA-N
C6H15GaO3
204.9
204.02769
null
69.2
2
0
0
3
0
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
METHANESULFONAMIDE
003144-09-0
72,879
methanesulfonamide
CS(=O)(=O)N
InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4)
HNQIVZYLYMDVSB-UHFFFAOYSA-N
CH5NO2S
95.12
95.0041
-1.1
68.5
95
0
1
3
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CALCIUM PYROPHOSPHATE
007790-76-3
24,632
dicalcium;phosphonato phosphate
[O-]P(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2]
InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4
JUNWLZAGQLJVLR-UHFFFAOYSA-J
Ca2O7P2
254.1
253.837108
null
136
124
0
0
7
0
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIMETHYLAMINE N-OXIDE DIHYDRATE
062637-93-8
198,430
N,N-dimethylmethanamine oxide;dihydrate
C[N+](C)(C)[O-].O.O
InChI=1S/C3H9NO.2H2O/c1-4(2,3)5;;/h1-3H3;2*1H2
PGFPZGKEDZGJQZ-UHFFFAOYSA-N
C3H13NO3
111.14
111.089543
null
20.1
28
0
2
3
0
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0