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
D-GLUCONIC ACID
000526-95-4
10,690
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
RGHNJXZEOKUKBD-SQOUGZDYSA-N
C6H12O7
196.16
196.058303
-3.4
138
170
0
6
7
5
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
N-DECYL-N, N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE
015163-36-7
161,111
3-[decyl(dimethyl)azaniumyl]propane-1-sulfonate
CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3
WKALLSVICJPZTM-UHFFFAOYSA-N
C15H33NO3S
307.5
307.218115
3.9
65.6
307
0
0
3
12
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HAFNIUM SULFIDE
018855-94-2
87,830
bis(sulfanylidene)hafnium
S=[Hf]=S
InChI=1S/Hf.2S
IBPNRGHKXLNFKF-UHFFFAOYSA-N
HfS2
242.6
243.8907
null
64.2
18
0
0
2
0
3
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRABUTYLAMMONIUM PERRHENATE
016385-59-4
11,123,851
oxido(trioxo)rhenium;tetrabutylazanium
CCCC[N+](CCCC)(CCCC)CCCC.[O-][Re](=O)(=O)=O
InChI=1S/C16H36N.4O.Re/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;/h5-16H2,1-4H3;;;;;/q+1;;;;-1;
MTTXKKTWRLXAKW-UHFFFAOYSA-N
C16H36NO4Re
492.67
493.220186
null
74.3
212
0
0
4
12
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-MERCAPTO-1-HEXANOL
001633-78-9
560,126
6-sulfanylhexan-1-ol
C(CCCS)CCO
InChI=1S/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
UGZAJZLUKVKCBM-UHFFFAOYSA-N
C6H14OS
134.24
134.076536
1.3
21.2
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
IRON SILICIDE
012022-95-6
13,956,050
iron;silicon
[Si].[Fe]
InChI=1S/Fe.Si
XWHPIFXRKKHEKR-UHFFFAOYSA-N
FeSi
83.93
83.911862
null
0
0
0
0
0
0
2
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
3,3'-DITHIODIPROPIONIC ACID
001119-62-6
95,116
3-(2-carboxyethyldisulfanyl)propanoic acid
C(CSSCCC(=O)O)C(=O)O
InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
YCLSOMLVSHPPFV-UHFFFAOYSA-N
C6H10O4S2
210.3
210.002051
-0.1
125
142
0
2
6
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CERIUM 2-ETHYLHEXANOATE
007435-02-1
160,894
cerium(3+);tris(octanoate)
CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Ce+3]
InChI=1S/3C8H16O2.Ce/c3*1-2-3-4-5-6-7-8(9)10;/h3*2-7H2,1H3,(H,9,10);/q;;;+3/p-3
ZZDXWFSIHDBOLS-UHFFFAOYSA-K
C24H45CeO6
569.7
569.22706
null
120
83
0
0
6
15
31
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
PERFLUOROEICOSANE
037589-57-4
520,855
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-dotetracontafluoroicosane
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)(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
InChI=1S/C20F42/c21-1(22,3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)59)2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(60,61)62
WSXNCJNDCDTRSA-UHFFFAOYSA-N
C20F42
1,038.1
1,037.932933
14.5
0
1,500
0
0
42
17
62
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(2R,3R)-(-)-2,3-BUTANEDIOL
024347-58-8
225,936
(2R,3R)-butane-2,3-diol
C[C@H]([C@@H](C)O)O
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
OWBTYPJTUOEWEK-QWWZWVQMSA-N
C4H10O2
90.12
90.06808
-0.9
40.5
30
0
2
2
1
6
null
77.3-77.4 °C at 1.00E+01 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
STRONTIUM ALUMINATE
012004-37-4
165,931
dialuminum;distrontium;pentakis(oxygen(2-))
[O-2].[O-2].[O-2].[O-2].[O-2].[Al+3].[Al+3].[Sr+2].[Sr+2]
InChI=1S/2Al.5O.2Sr/q2*+3;5*-2;2*+2
FNWBQFMGIFLWII-UHFFFAOYSA-N
Al2O5Sr2
309.2
309.748874
null
5
0
0
0
5
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
11-MERCAPTO-1-UNDECANOL
073768-94-2
261,824
11-sulfanylundecan-1-ol
C(CCCCCO)CCCCCS
InChI=1S/C11H24OS/c12-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2
ULGGZAVAARQJCS-UHFFFAOYSA-N
C11H24OS
204.37
204.154787
4.7
21.2
86
0
2
2
10
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM DICHLOROACETATE
019559-59-2
23,681,501
potassium 2,2-dichloroacetate
C(C(=O)[O-])(Cl)Cl.[K+]
InChI=1S/C2H2Cl2O2.K/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
KDGSZJXXQWMOKP-UHFFFAOYSA-M
C2HCl2KO2
167.03
165.899066
null
40.1
64
0
0
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
GUANIDOACETIC ACID
000352-97-6
763
2-(diaminomethylideneamino)acetic acid
C(C(=O)O)N=C(N)N
InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
BPMFZUMJYQTVII-UHFFFAOYSA-N
C3H7N3O2
117.11
117.053827
-1.6
102
116
0
3
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
O-PHOSPHO-DL-SERINE
017885-08-4
106
2-amino-3-phosphonooxypropanoic acid
C(C(C(=O)O)N)OP(=O)(O)O
InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
BZQFBWGGLXLEPQ-UHFFFAOYSA-N
C3H8NO6P
185.07
185.008924
-5.1
130
186
0
4
7
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
D(-)3-PHOSPHOGLYCERIC ACID DISODIUM
080731-10-8
16,219,906
disodium;(2R)-2-hydroxy-3-[hydroxy(oxido)phosphoryl]oxypropanoate
C([C@H](C(=O)[O-])O)OP(=O)(O)[O-].[Na+].[Na+]
InChI=1S/C3H7O7P.2Na/c4-2(3(5)6)1-10-11(7,8)9;;/h2,4H,1H2,(H,5,6)(H2,7,8,9);;/q;2*+1/p-2/t2-;;/m1../s1
RGCJWQYUZHTJBE-YBBRRFGFSA-L
C3H5Na2O7P
230.02
229.956828
null
130
174
0
2
7
3
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
D-THREITOL
002418-52-2
169,019
(2R,3R)-butane-1,2,3,4-tetrol
C([C@H]([C@@H](CO)O)O)O
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1
UNXHWFMMPAWVPI-QWWZWVQMSA-N
C4H10O4
122.12
122.057909
-2.3
80.9
48
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
2-DEOXY-L-RIBOSE
018546-37-7
6,994,527
(3R,4S)-3,4,5-trihydroxypentanal
C(C=O)[C@H]([C@H](CO)O)O
InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1
ASJSAQIRZKANQN-UHNVWZDZSA-N
C5H10O4
134.13
134.057909
-2.3
77.8
83
0
3
4
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-LYSINE METHYL ESTER DIHYDROCHLORIDE
026348-70-9
117,778
methyl (2S)-2,6-diaminohexanoate;dihydrochloride
COC(=O)[C@H](CCCCN)N.Cl.Cl
InChI=1S/C7H16N2O2.2ClH/c1-11-7(10)6(9)4-2-3-5-8;;/h6H,2-5,8-9H2,1H3;2*1H/t6-;;/m0../s1
SXZCBVCQHOJXDR-ILKKLZGPSA-N
C7H18Cl2N2O2
233.13
232.074533
null
78.3
117
0
4
4
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-TETRADECYLTRIMETHYLAMMONIUM CHLORIDE
004574-04-3
20,708
trimethyl(tetradecyl)azanium chloride
CCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChI=1S/C17H38N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1
CEYYIKYYFSTQRU-UHFFFAOYSA-M
C17H38ClN
291.9
291.269278
null
0
157
0
0
1
13
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HOLMIUM TRICHLORIDE
010138-62-2
24,992
trichloroholmium
Cl[Ho](Cl)Cl
InChI=1S/3ClH.Ho/h3*1H;/q;;;+3/p-3
PYOOBRULIYNHJR-UHFFFAOYSA-K
Cl3Ho
271.28
269.836887
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
TRANS-2-DODECENEDIOIC ACID
006402-36-4
5,283,028
(E)-dodec-2-enedioic acid
C(CCCCC(=O)O)CCC/C=C/C(=O)O
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
MAZWDMBCPDUFDJ-VQHVLOKHSA-N
C12H20O4
228.28
228.136159
3
74.6
233
0
2
4
10
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-NITROPENTANE
000628-05-7
220,639
1-nitropentane
CCCCC[N+](=O)[O-]
InChI=1S/C5H11NO2/c1-2-3-4-5-6(7)8/h2-5H2,1H3
BVALZCVRLDMXOQ-UHFFFAOYSA-N
C5H11NO2
117.15
117.078979
2
45.8
67
0
0
2
3
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-NITROHEXANE
000646-14-0
12,589
1-nitrohexane
CCCCCC[N+](=O)[O-]
InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
FEYJIFXFOHFGCC-UHFFFAOYSA-N
C6H13NO2
131.17
131.094629
2.7
45.8
77
0
0
2
4
9
null
356 to 358 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEPTAFLUORO-2,2,3-TRICHLOROBUTANE
000335-44-4
78,977
2,2,3-trichloro-1,1,1,3,4,4,4-heptafluorobutane
C(C(C(F)(F)F)(Cl)Cl)(C(F)(F)F)(F)Cl
InChI=1S/C4Cl3F7/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
ZPGMWBFCBUKITA-UHFFFAOYSA-N
C4Cl3F7
287.39
285.89538
4.5
0
218
0
0
7
1
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BIURET
000108-19-0
7,913
carbamoylurea
C(=O)(N)NC(=O)N
InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
OHJMTUPIZMNBFR-UHFFFAOYSA-N
C2H5N3O2
103.08
103.038176
-0.7
98.2
87
0
3
2
0
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM TETRATHIONATE
013932-13-3
61,701
null
[O-]S(=O)(=O)SSS(=O)(=O)[O-].[K+].[K+]
InChI=1S/2K.H2O6S4/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2
UVTKHPSJNFFIDG-UHFFFAOYSA-L
K2O6S4
302.5
301.785185
null
182
208
0
0
8
1
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
D-(-)-ASPARAGINE MONOHYDRATE
002058-58-4
439,600
(2R)-2,4-diamino-4-oxobutanoic acid
C([C@H](C(=O)O)N)C(=O)N
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
DCXYFEDJOCDNAF-UWTATZPHSA-N
C4H8N2O3
132.12
132.053492
-3.4
106
134
0
3
4
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
D-RIBULOSE 5-PHOSPHATE, DISODIUM SALT
108321-99-9
15,756,092
disodium;[(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] phosphate
C([C@H]([C@H](C(=O)CO)O)O)OP(=O)([O-])[O-].[Na+].[Na+]
InChI=1S/C5H11O8P.2Na/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;;/h4-6,8-9H,1-2H2,(H2,10,11,12);;/q;2*+1/p-2/t4-,5+;;/m1../s1
NBEPTNUBEFMKAU-CIFXRNLBSA-L
C5H9Na2O8P
274.07
273.983043
null
150
222
0
3
8
5
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAHEXYLAMMONIUM TETRAFLUOROBORATE
015553-50-1
16,218,647
tetrahexylazanium tetrafluoroborate
[B-](F)(F)(F)F.CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
InChI=1S/C24H52N.BF4/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;2-1(3,4)5/h5-24H2,1-4H3;/q+1;-1
QNJIMRNKXMJLJQ-UHFFFAOYSA-N
C24H52BF4N
441.5
441.412894
null
0
214
0
0
5
20
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRADODECYLAMMONIUM PERCHLORATE
062120-45-0
3,017,313
tetradodecylazanium perchlorate
CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[O-]Cl(=O)(=O)=O
InChI=1S/C48H100N.ClHO4/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;2-1(3,4)5/h5-48H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
UPKKOAUGTBGKAS-UHFFFAOYSA-M
C48H100ClNO4
790.8
789.734088
null
74.3
564
0
0
4
44
54
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
AMMONIUM HYPOPHOSPHITE
007803-65-8
24,656
null
[NH4+].[O-]P=O
InChI=1S/H3N.HO2P/c;1-3-2/h1H3;(H,1,2)
AKYKNEHYFVLCTH-UHFFFAOYSA-N
H4NO2P
81.011
80.997965
null
41.1
7
0
1
2
0
4
null
Decomposes 464 °F (USCG, 1999)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
COPPER (II) AMMONIUM CHLORIDE DIHYDRATE
010060-13-6
16,210,985
diazanium;tetrachlorocopper(2-);dihydrate
[NH4+].[NH4+].O.O.Cl[Cu-2](Cl)(Cl)Cl
InChI=1S/4ClH.Cu.2H3N.2H2O/h4*1H;;2*1H3;2*1H2/q;;;;+2;;;;/p-2
LLMDTWKBBWCWNN-UHFFFAOYSA-L
Cl4CuH12N2O2
277.5
276.891935
null
4
19
0
4
3
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GADOLINIUM ACETATE, HYDRATE
100587-93-7
71,311,437
acetic acid;gadolinium;hydrate
CC(=O)O.CC(=O)O.CC(=O)O.O.[Gd]
InChI=1S/3C2H4O2.Gd.H2O/c3*1-2(3)4;;/h3*1H3,(H,3,4);;1H2
HHPUMMSAJAYYST-UHFFFAOYSA-N
C6H14GdO7
355.42
355.99806
null
113
127
0
4
7
0
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LANTHANUM BROMIDE
013536-79-3
83,563
tribromolanthanum
Br[La](Br)Br
InChI=1S/3BrH.La/h3*1H;/q;;;+3/p-3
XKUYOJZZLGFZTC-UHFFFAOYSA-K
Br3La
378.62
377.65933
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
1H,1H,2H,2H-PERFLUORODECANETHIOL
034143-74-3
542,755
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-thiol
C(CS)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
InChI=1S/C10H5F17S/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2
URJIJZCEKHSLHA-UHFFFAOYSA-N
C10H5F17S
480.19
479.98405
6.7
1
559
0
1
18
8
28
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-BROMOPERFLUOROHEXANE
000335-56-8
92,755
1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
C(C(C(C(F)(F)Br)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
InChI=1S/C6BrF13/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20
JTYRBFORUCBNHJ-UHFFFAOYSA-N
C6BrF13
398.95
397.89758
5.6
0
366
0
0
13
4
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PERFLUOROBUTYL IODIDE
000423-39-2
67,917
1,1,1,2,2,3,3,4,4-nonafluoro-4-iodobutane
C(C(C(F)(F)I)(F)F)(C(F)(F)F)(F)F
InChI=1S/C4F9I/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
PGRFXXCKHGIFSV-UHFFFAOYSA-N
C4F9I
345.93
345.8901
4.1
0
215
0
0
9
2
14
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
3-AMINO-1-PROPANESULFONIC ACID
003687-18-1
1,646
3-aminopropane-1-sulfonic acid
C(CN)CS(=O)(=O)O
InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
SNKZJIOFVMKAOJ-UHFFFAOYSA-N
C3H9NO3S
139.18
139.030314
-3.8
88.8
133
0
2
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
1-IODO-3,3,3-TRIFLUOROPROPANE
000460-37-7
156,165
1,1,1-trifluoro-3-iodopropane
C(CI)C(F)(F)F
InChI=1S/C3H4F3I/c4-3(5,6)1-2-7/h1-2H2
ULIYQAUQKZDZOX-UHFFFAOYSA-N
C3H4F3I
223.96
223.93098
2.8
0
48
0
0
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
1H-1H,2H,2H-PERFLUOROOCTYL IODIDE
002043-57-4
74,888
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane
C(CI)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2
NVVZEKTVIXIUKW-UHFFFAOYSA-N
C8H4F13I
474
473.91501
6.2
0
395
0
0
13
6
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1H-1H,2H,2H-PERFLUORODECYL IODIDE
002043-53-0
74,885
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iododecane
C(CI)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
InChI=1S/C10H4F17I/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2
XVKJSLBVVRCOIT-UHFFFAOYSA-N
C10H4F17I
574.02
573.90863
7.5
0
559
0
0
17
8
28
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PRASEODYMIUM(III) CHLORIDE HEPTAHYDRATE
010025-90-8
21,546,488
praseodymium(3+);trichloride;heptahydrate
O.O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Pr+3]
InChI=1S/3ClH.7H2O.Pr/h3*1H;7*1H2;/q;;;;;;;;;;+3/p-3
RQHUQJCIAFYPAI-UHFFFAOYSA-K
Cl3H14O7Pr
373.37
371.88817
null
7
0
0
7
10
0
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TARTRONIC ACID
000080-69-3
45
2-hydroxypropanedioic acid
C(C(=O)O)(C(=O)O)O
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
ROBFUDYVXSDBQM-UHFFFAOYSA-N
C3H4O5
120.06
120.005873
-1.1
94.8
103
0
3
5
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
IRON(II) ACETATE
003094-87-9
18,344
iron(2+) diacetate
CC(=O)[O-].CC(=O)[O-].[Fe+2]
InChI=1S/2C2H4O2.Fe/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
LNOZJRCUHSPCDZ-UHFFFAOYSA-L
C4H6FeO4
173.93
173.961544
null
80.3
25
0
0
4
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAKIS(METHOXYETHOXYETHOXY)SILANE
024685-89-0
90,582
tetrakis[2-(2-methoxyethoxy)ethyl] silicate
COCCOCCO[Si](OCCOCCOC)(OCCOCCOC)OCCOCCOC
InChI=1S/C20H44O12Si/c1-21-5-9-25-13-17-29-33(30-18-14-26-10-6-22-2,31-19-15-27-11-7-23-3)32-20-16-28-12-8-24-4/h5-20H2,1-4H3
AJWLYSOPXUSOQB-UHFFFAOYSA-N
C20H44O12Si
504.6
504.260203
null
111
311
0
0
12
28
33
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2-DIMETHYL-3-OCTANOL
019841-72-6
140,618
2,2-dimethyloctan-3-ol
CCCCCC(C(C)(C)C)O
InChI=1S/C10H22O/c1-5-6-7-8-9(11)10(2,3)4/h9,11H,5-8H2,1-4H3
AZIWNYAWODSERA-UHFFFAOYSA-N
C10H22O
158.28
158.167065
3.7
20.2
91
0
1
1
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-CYSTEINE METHYL ESTER HYDROCHLORIDE
018598-63-5
2,733,208
methyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
COC(=O)[C@H](CS)N.Cl
InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m0./s1
WHOHXJZQBJXAKL-DFWYDOINSA-N
C4H10ClNO2S
171.65
171.012077
null
53.3
86
0
3
4
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-BROMOPROPYLTRIMETHYLAMMONIUM BROMIDE
003779-42-8
151,145
3-bromopropyl(trimethyl)azanium bromide
C[N+](C)(C)CCCBr.[Br-]
InChI=1S/C6H15BrN.BrH/c1-8(2,3)6-4-5-7;/h4-6H2,1-3H3;1H/q+1;/p-1
NNZGNZHUGJAKKT-UHFFFAOYSA-M
C6H15Br2N
261
260.95508
null
0
56
0
0
1
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIHEXADECYLDIMETHYLAMMONIUM BROMIDE
070755-47-4
9,808,235
dihexadecyl(dimethyl)azanium bromide
CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-]
InChI=1S/C34H72N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-34H2,1-4H3;1H/q+1;/p-1
VIXPKJNAOIWFMW-UHFFFAOYSA-M
C34H72BrN
574.8
573.48481
null
0
341
0
0
1
30
36
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIDODECYLAMINE
003007-31-6
18,157
N-dodecyldodecan-1-amine
CCCCCCCCCCCCNCCCCCCCCCCCC
InChI=1S/C24H51N/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3
MJCJUDJQDGGKOX-UHFFFAOYSA-N
C24H51N
353.7
353.402151
11
12
192
0
1
1
22
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
DIETHYL (HYDROXYMETHYL) PHOSPHONATE
003084-40-0
76,513
diethoxyphosphorylmethanol
CCOP(=O)(CO)OCC
InChI=1S/C5H13O4P/c1-3-8-10(7,5-6)9-4-2/h6H,3-5H2,1-2H3
RWIGWWBLTJLKMK-UHFFFAOYSA-N
C5H13O4P
168.13
168.055146
-0.4
55.8
115
0
1
4
5
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
STEARIC ACID 1-13C
085541-42-0
16,211,897
(113C)octadecanoic acid
CCCCCCCCCCCCCCCCC[13C](=O)O
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/i18+1
QIQXTHQIDYTFRH-CPZJZEHKSA-N
C18H36O2
285.5
285.274885
7.4
37.3
202
0
1
2
16
20
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
MANGANESE(II) HEXAFLUOROACETYLACETONATE TRIHYDRATE
123334-26-9
138,395,364
bis((E)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);manganese;trihydrate
C(=C(/O)\C(F)(F)F)\C(=O)C(F)(F)F.C(=C(/O)\C(F)(F)F)\C(=O)C(F)(F)F.O.O.O.[Mn]
InChI=1S/2C5H2F6O2.Mn.3H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h2*1,12H;;3*1H2/b2*2-1+;;;;
AIFUSHZHSHRUAS-UTMFBWBUSA-N
C10H10F12MnO7
525.1
524.961534
null
77.6
234
0
5
19
2
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
INDIUM (III) ISOPROPOXIDE
038218-24-5
57,346,963
indium(3+);tris(propan-2-olate)
CC(C)[O-].CC(C)[O-].CC(C)[O-].[In+3]
InChI=1S/3C3H7O.In/c3*1-3(2)4;/h3*3H,1-2H3;/q3*-1;+3
OVZUSPADPSOQQN-UHFFFAOYSA-N
C9H21InO3
292.08
292.052948
null
69.2
10
0
0
3
0
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
INDIUM (III) ACETATE
025114-58-3
168,292
indium(3+) triacetate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[In+3]
InChI=1S/3C2H4O2.In/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
VBXWCGWXDOBUQZ-UHFFFAOYSA-K
C6H9InO6
291.95
291.943792
null
120
25
0
0
6
0
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM MOLYBDENUM OXIDE
013446-49-6
6,093,816
dipotassium;dioxido(dioxo)molybdenum
[O-][Mo](=O)(=O)[O-].[K+].[K+]
InChI=1S/2K.Mo.4O/q2*+1;;;;2*-1
NUYGZETUIUXJCO-UHFFFAOYSA-N
K2MoO4
238.14
239.812475
null
80.3
62
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
O-PHOSPHO-DL-THREONINE
027530-80-9
1,016
2-amino-3-phosphonooxybutanoic acid
CC(C(C(=O)O)N)OP(=O)(O)O
InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)
USRGIUJOYOXOQJ-UHFFFAOYSA-N
C4H10NO6P
199.1
199.024574
-4.7
130
212
0
4
7
4
12
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
(BOC-AMINOOXY)ACETIC ACID
042989-85-5
2,755,974
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetic acid
CC(C)(C)OC(=O)NOCC(=O)O
InChI=1S/C7H13NO5/c1-7(2,3)13-6(11)8-12-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)
QBXODCKYUZNZCY-UHFFFAOYSA-N
C7H13NO5
191.18
191.079373
0.6
84.9
196
0
2
5
5
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(-)-POLY(3-HYDROXYBUTYRIC ACID)
026063-00-3
441
3-hydroxybutanoic acid
CC(CC(=O)O)O
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
WHBMMWSBFZVSSR-UHFFFAOYSA-N
C4H8O3
104.1
104.047344
-0.5
57.5
69
0
2
3
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(N-NONYL)TRIMETHYLAMMONIUM BROMIDE
001943-11-9
74,750
trimethyl(nonyl)azanium bromide
CCCCCCCCC[N+](C)(C)C.[Br-]
InChI=1S/C12H28N.BrH/c1-5-6-7-8-9-10-11-12-13(2,3)4;/h5-12H2,1-4H3;1H/q+1;/p-1
SSEGNMJSEROZIF-UHFFFAOYSA-M
C12H28BrN
266.26
265.14051
null
0
102
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
0
CERIUM TRIFLUOROMETHANESULFONATE HYDRATE
698999-65-4
71,311,513
cerium(3+);tris(trifluoromethanesulfonate);hydrate
C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O.[Ce+3]
InChI=1S/3CHF3O3S.Ce.H2O/c3*2-1(3,4)8(5,6)7;;/h3*(H,5,6,7);;1H2/q;;;+3;/p-3
WETFAJNJKMKTDE-UHFFFAOYSA-K
C3H2CeF9O10S3
605.3
604.77209
null
198
145
0
1
19
0
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CERIUM(III) SULFATE
013454-94-9
159,674
bis(cerium(3+));trisulfate
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ce+3].[Ce+3]
InChI=1S/2Ce.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6
OZECDDHOAMNMQI-UHFFFAOYSA-H
Ce2O12S3
568.4
567.66609
null
266
62
0
0
12
0
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
IRON III TRIFLUOROPENTANEDIONATE
014526-22-8
5,708,554
iron(3+);tris((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CC(=O)/C=C(\[O-])/C(F)(F)F.CC(=O)/C=C(\[O-])/C(F)(F)F.CC(=O)/C=C(\[O-])/C(F)(F)F.[Fe+3]
InChI=1S/3C5H5F3O2.Fe/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,10H,1H3;/q;;;+3/p-3/b3*4-2-;
DYSQBHKDTAZKQW-DJFUMVPSSA-K
C15H12F9FeO6
515.08
514.983952
null
120
168
0
0
15
3
31
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PALLADIUM II TRIFLUOROACETATE
042196-31-6
2,733,347
palladium(2+);bis(2,2,2-trifluoroacetate)
C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].[Pd+2]
InChI=1S/2C2HF3O2.Pd/c2*3-2(4,5)1(6)7;/h2*(H,6,7);/q;;+2/p-2
PBDBXAQKXCXZCJ-UHFFFAOYSA-L
C4F6O4Pd
332.45
331.87356
null
80.3
77
0
0
10
0
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
11-AMINO-1-UNDECANETHIOL, HYDROCHLORIDE
143339-58-6
16,744,909
11-aminoundecane-1-thiol;hydrochloride
C(CCCCCN)CCCCCS.Cl
InChI=1S/C11H25NS.ClH/c12-10-8-6-4-2-1-3-5-7-9-11-13;/h13H,1-12H2;1H
LOQACAFAHHWTBJ-UHFFFAOYSA-N
C11H26ClNS
239.85
239.147449
null
27
86
0
3
2
10
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NIOBIUM N-BUTOXIDE
051030-47-8
170,957
pentakis(butan-1-olate);niobium(5+)
CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Nb+5]
InChI=1S/5C4H9O.Nb/c5*1-2-3-4-5;/h5*2-4H2,1H3;/q5*-1;+5
DINQVNXOZUORJS-UHFFFAOYSA-N
C20H45NbO5
458.5
458.23307
null
115
13
0
0
5
10
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRANS-2-NONENAL
018829-56-6
5,283,335
(E)-non-2-enal
CCCCCC/C=C/C=O
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+
BSAIUMLZVGUGKX-BQYQJAHWSA-N
C9H16O
140.22
140.120115
3.1
17.1
94
0
0
1
6
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PENTADECANEDIOIC ACID
001460-18-0
160,576
pentadecanedioic acid
C(CCCCCCC(=O)O)CCCCCCC(=O)O
InChI=1S/C15H28O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2,(H,16,17)(H,18,19)
BTZVDPWKGXMQFW-UHFFFAOYSA-N
C15H28O4
272.38
272.198759
4.8
74.6
214
0
2
4
14
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PINACOLYL METHYLPHOSPHONATE
000616-52-4
12,026
3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid
CC(C(C)(C)C)OP(=O)(C)O
InChI=1S/C7H17O3P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3,(H,8,9)
BLALDUPQYCGKAG-UHFFFAOYSA-N
C7H17O3P
180.18
180.091531
1.1
46.5
171
0
1
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
DIETHYL PHOSPHORAMIDATE
001068-21-9
70,605
[amino(ethoxy)phosphoryl]oxyethane
CCOP(=O)(N)OCC
InChI=1S/C4H12NO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H2,5,6)
MCQILDHFZKTBOD-UHFFFAOYSA-N
C4H12NO3P
153.12
153.05548
-0.5
61.6
106
0
1
4
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-HEXYLDECANOIC ACID
025354-97-6
32,912
2-hexyldecanoic acid
CCCCCCCCC(CCCCCC)C(=O)O
InChI=1S/C16H32O2/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)
JMOLZNNXZPAGBH-UHFFFAOYSA-N
C16H32O2
256.42
256.24023
6.4
37.3
190
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
(R)-(-)-1,2-PROPANEDIOL
004254-14-2
259,994
(2R)-propane-1,2-diol
C[C@H](CO)O
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1
DNIAPMSPPWPWGF-GSVOUGTGSA-N
C3H8O2
76.09
76.052429
-0.9
40.5
20
0
2
2
1
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ZIRCONIUM (IV) OXIDE-8% YTTRIA STABILIZED, NANOPOWDER
308076-80-4
16,213,869
dioxozirconium;oxo(oxoyttriooxy)yttrium
O=[Y]O[Y]=O.O=[Zr]=O
InChI=1S/5O.2Y.Zr
KSTOPEBVPBSOTK-UHFFFAOYSA-N
O5Y2Zr
349.03
347.690948
null
77.5
52
0
0
5
0
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
INDIUM CHLORIDE
013465-10-6
6,330,157
chloroindium
Cl[In]
InChI=1S/ClH.In/h1H;/q;+1/p-1
APHGZSBLRQFRCA-UHFFFAOYSA-M
ClIn
150.27
149.872732
null
0
2
0
0
0
0
2
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
AMMONIA-D3-15N
022364-56-3
16,213,285
null
[2H][15N]([2H])[2H]
InChI=1S/H3N/h1H3/i1+1/hD3
QGZKDVFQNNGYKY-IQGFCBPYSA-N
H3N
21.042414
21.042414
-0.7
1
0
0
1
1
0
1
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
16-BROMOHEXADECANOIC ACID
002536-35-8
620,397
16-bromohexadecanoic acid
C(CCCCCCCC(=O)O)CCCCCCCBr
InChI=1S/C16H31BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)
PFNCOYVEMJYEED-UHFFFAOYSA-N
C16H31BrO2
335.32
334.15074
6.2
37.3
195
0
1
2
15
19
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
DIETHYL (3-BROMOPROPYL)PHOSPHONATE
001186-10-3
283,500
1-bromo-3-diethoxyphosphorylpropane
CCOP(=O)(CCCBr)OCC
InChI=1S/C7H16BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3
PEIKTSJIUKYDPC-UHFFFAOYSA-N
C7H16BrO3P
259.08
258.00204
1.3
35.5
142
0
0
3
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXADECYLTRIMETHOXYSILANE
016415-12-6
85,406
hexadecyl(trimethoxy)silane
CCCCCCCCCCCCCCCC[Si](OC)(OC)OC
InChI=1S/C19H42O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20-2,21-3)22-4/h5-19H2,1-4H3
RSKGMYDENCAJEN-UHFFFAOYSA-N
C19H42O3Si
346.6
346.290322
null
27.7
224
0
0
3
18
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DYSPROSIUM(III) CHLORIDE HEXAHYDRATE
015059-52-6
71,311,204
trichlorodysprosium;hexahydrate
O.O.O.O.O.O.Cl[Dy](Cl)Cl
InChI=1S/3ClH.Dy.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3
HFEOHRWLEGXZHW-UHFFFAOYSA-K
Cl3DyH12O6
376.95
376.899127
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
GAMMA-GUANIDINOBUTYRIC ACID
000463-00-3
500
4-(diaminomethylideneamino)butanoic acid
C(CC(=O)O)CN=C(N)N
InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
TUHVEAJXIMEOSA-UHFFFAOYSA-N
C5H11N3O2
145.16
145.085127
-1.5
102
140
0
3
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
ZIRCONIUM T-BUTOXIDE
002081-12-1
2,733,711
tetrakis(2-methylpropan-2-ol);zirconium
CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.[Zr]
InChI=1S/4C4H10O.Zr/c4*1-4(2,3)5;/h4*5H,1-3H3;
WRMYASGYMABHCC-UHFFFAOYSA-N
C16H40O4Zr
387.71
386.197359
null
80.9
154
0
4
4
0
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,6-DIAMINOPIMELIC ACID
000583-93-7
865
2,6-diaminoheptanedioic acid
C(CC(C(=O)O)N)CC(C(=O)O)N
InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
GMKMEZVLHJARHF-UHFFFAOYSA-N
C7H14N2O4
190.2
190.095357
-5.9
127
175
0
4
6
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTADECYLSILANE
018623-11-5
87,730
octadecylsilane
CCCCCCCCCCCCCCCCCC[SiH3]
InChI=1S/C18H40Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1,19H3
YTJSFYQNRXLOIC-UHFFFAOYSA-N
C18H40Si
284.6
284.289928
null
0
145
0
0
0
16
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-OCTADECYLPHOSPHONIC ACID
004724-47-4
78,451
octadecylphosphonic acid
CCCCCCCCCCCCCCCCCCP(=O)(O)O
InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)
FTMKAMVLFVRZQX-UHFFFAOYSA-N
C18H39O3P
334.5
334.263682
7.2
57.5
263
0
2
3
17
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-ACETYL-L-ALANINE
000097-69-8
88,064
(2S)-2-acetamidopropanoic acid
C[C@@H](C(=O)O)NC(=O)C
InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
KTHDTJVBEPMMGL-VKHMYHEASA-N
C5H9NO3
131.13
131.058243
-0.9
66.4
132
0
2
3
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DL-3-AMINOBUTYRIC ACID
002835-82-7
10,932
3-aminobutanoic acid
CC(CC(=O)O)N
InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
OQEBBZSWEGYTPG-UHFFFAOYSA-N
C4H9NO2
103.12
103.063329
-3.1
63.3
72
0
2
3
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PENTAERYTHRITYL TETRABROMIDE
003229-00-3
76,701
1,3-dibromo-2,2-bis(bromomethyl)propane
C(C(CBr)(CBr)CBr)Br
InChI=1S/C5H8Br4/c6-1-5(2-7,3-8)4-9/h1-4H2
OYSVBCSOQFXYHK-UHFFFAOYSA-N
C5H8Br4
387.73
387.73185
3.4
0
51
0
0
0
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PENTAFLUOROETHYLPHOSPHONIC ACID
103305-01-7
2,785,276
1,1,2,2,2-pentafluoroethylphosphonic acid
C(C(F)(F)P(=O)(O)O)(F)(F)F
InChI=1S/C2H2F5O3P/c3-1(4,5)2(6,7)11(8,9)10/h(H2,8,9,10)
XLWUDBRTNPGWDQ-UHFFFAOYSA-N
C2H2F5O3P
200
199.966172
0.3
57.5
190
0
2
8
1
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYLTRIOCTYLAMMONIUM BROMIDE
035675-80-0
11,503,288
methyl(trioctyl)azanium bromide
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Br-]
InChI=1S/C25H54N.BrH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1
QLPMKRZYJPNIRP-UHFFFAOYSA-M
C25H54BrN
448.6
447.34396
null
0
220
0
0
1
21
27
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-METHYLPROPIONAMIDE
001187-58-2
14,470
N-methylpropanamide
CCC(=O)NC
InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6)
QJQAMHYHNCADNR-UHFFFAOYSA-N
C4H9NO
87.12
87.068414
0
29.1
51
0
1
1
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-A-ACETYL-L-LYSINE CRYSTALLINE
001946-82-3
92,907
(2S)-2-acetamido-6-aminohexanoic acid
CC(=O)N[C@@H](CCCCN)C(=O)O
InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
VEYYWZRYIYDQJM-ZETCQYMHSA-N
C8H16N2O3
188.22
188.116092
-4.4
92.4
182
0
3
4
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAETHYLENE GLYCOL DIMETHACRYLATE
000109-17-1
7,980
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CC(=C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C
InChI=1S/C16H26O7/c1-13(2)15(17)22-11-9-20-7-5-19-6-8-21-10-12-23-16(18)14(3)4/h1,3,5-12H2,2,4H3
LTHJXDSHSVNJKG-UHFFFAOYSA-N
C16H26O7
330.37
330.167853
1.5
80.3
354
0
0
7
16
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
N-(TERT-BUTYLOXYCARBONYL)-L-THREONINE
002592-18-9
100,116
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CC(C(C(=O)O)NC(=O)OC(C)(C)C)O
InChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)
LLHOYOCAAURYRL-UHFFFAOYSA-N
C9H17NO5
219.23
219.110673
0.3
95.9
245
0
3
5
5
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BOC-GLU(OBUT)-OH
013726-84-6
6,993,432
(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CC(C)(C)OC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI=1S/C14H25NO6/c1-13(2,3)20-10(16)8-7-9(11(17)18)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,17,18)/t9-/m0/s1
YGSRAYJBEREVRB-VIFPVBQESA-N
C14H25NO6
303.35
303.168188
1.7
102
391
0
2
6
9
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-(TRIMETHYLSILYLOXY)ETHYL METHACRYLATE
017407-09-9
87,094
2-trimethylsilyloxyethyl 2-methylprop-2-enoate
CC(=C)C(=O)OCCO[Si](C)(C)C
InChI=1S/C9H18O3Si/c1-8(2)9(10)11-6-7-12-13(3,4)5/h1,6-7H2,2-5H3
WUGOQZFPNUYUOO-UHFFFAOYSA-N
C9H18O3Si
202.32
202.102521
null
35.5
194
0
0
3
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9-DECEN-1-OL
013019-22-2
25,612
dec-9-en-1-ol
C=CCCCCCCCCO
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h2,11H,1,3-10H2
QGFSQVPRCWJZQK-UHFFFAOYSA-N
C10H20O
156.26
156.151415
3.6
20.2
78
0
1
1
8
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
N-METHYLDIOCTYLAMINE
004455-26-9
78,202
N-methyl-N-octyloctan-1-amine
CCCCCCCCN(C)CCCCCCCC
InChI=1S/C17H37N/c1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h4-17H2,1-3H3
YJLYANLCNIKXMG-UHFFFAOYSA-N
C17H37N
255.5
255.2926
7.1
3.2
129
0
0
1
14
18
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
1,18-OCTADECANEDICARBOXYLIC ACID
002424-92-2
75,502
icosanedioic acid
C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O
InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)
JJOJFIHJIRWASH-UHFFFAOYSA-N
C20H38O4
342.5
342.27701
7.5
74.6
272
0
2
4
19
24
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
10,12-TRICOSADIYONIC ACID
066990-30-5
538,457
tricosa-10,12-diynoic acid
CCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
InChI=1S/C23H38O2/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/h2-10,15-22H2,1H3,(H,24,25)
DIEDVCMBPCRJFQ-UHFFFAOYSA-N
C23H38O2
346.5
346.287181
8.3
37.3
438
0
1
2
17
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0