CHROMATE(1-), BIS[2-(3-CHLOROPHENYL)-2,4-DIHYDRO-4-[[2-HYDROXY-5-(METHYLSULFONYL)PHENYL]AZO]-5-METHYL-3H-PYRAZOL-3-ONATO(2-)]-, HYDROGEN, COMPD. WITH [1R-(1ALPHA,4ABETA,10AALPHA)]-1,2,3,4,4A,9,10,10A-OCTAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL

/static/temp/default.svg Search structure
Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID701015235

Structure

InChI Key FXJCLCVCSRFXDE-PITWOHDASA-M
Smiles [H+].[Cr+3].[H][C@@]12CCC3=C(C=CC(=C3)C(C)C)[C@@]1(C)CCC[C@@]2(C)CN.CC1=NN(C(=O)[C-]1N=NC1=CC(=CC=C1[O-])S(C)(=O)=O)C1=CC=CC(Cl)=C1.CC1=NN(C(=O)[C-]1N=NC1=CC(=CC=C1[O-])S(C)(=O)=O)C1=CC=CC(Cl)=C1
InChI
InChI=1S/C20H31N.2C17H14ClN4O4S.Cr/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;2*1-10-16(17(24)22(21-10)12-5-3-4-11(18)8-12)20-19-14-9-13(27(2,25)26)6-7-15(14)23;/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;2*3-9,23H,1-2H3;/q;2*-1;+3/p-1/b;2*20-19+;/t18-,19-,20+;;;/m0.../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H58Cl2CrN9O8S2
Molecular Weight 1148.28
AlogP 10.62
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 258.02
Heavy Atoms 76.0

Cross References

Resources Reference
CAS NUMBER 77496-01-6
NORMAN SUSDAT
PubChem 154734721
CONTENTS