CALCIUM BIS[4-[[1-[[(4-METHOXYPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]-3-NITROBENZENESULPHONATE]

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80891074

Structure

InChI Key LJZNJAZFGMKGKA-UHFFFAOYSA-L
Smiles [Ca+2].O=C(NC1=CC=C(OC)C=C1)C(N=NC2=CC=C(C=C2[N+](=O)[O-])S(=O)(=O)[O-])C(=O)C.O=C(NC1=CC=C(OC)C=C1)C(N=NC2=CC=C(C=C2[N+](=O)[O-])S(=O)(=O)[O-])C(=O)C
InChI
InChI=1/2C17H16N4O8S.Ca/c2*1-10(22)16(17(23)18-11-3-5-12(29-2)6-4-11)20-19-14-8-7-13(30(26,27)28)9-15(14)21(24)25;/h2*3-9,16H,1-2H3,(H,18,23)(H,26,27,28);/q;;+2/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17N4O8S
Molecular Weight 910.08
AlogP 3.79
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 364.41
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 73385-03-2
NORMAN SUSDAT
PubChem 175474
CONTENTS