BENZOIC ACID, 3,3'-[(3-CARBOXY-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)METHYLENE]BIS[6-HYDROXY-, CALCIUM SALT (2:3)

/static/temp/default.svg Search structure
Keyword(s): Industrial Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID60889813

Structure

InChI Key YQPZFVJSYBLBGW-UHFFFAOYSA-B
Smiles [Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].OC1=CC=C(C=C1C([O-])=O)C(C1=CC=C(O)C(=C1)C([O-])=O)=C1C=CC(=O)C(=C1)C([O-])=O.OC1=CC=C(C=C1C([O-])=O)C(C1=CC=C(O)C(=C1)C([O-])=O)=C1C=CC(=O)C(=C1)C([O-])=O.OC1=CC=C(C=C1C([O-])=O)C(C1=CC=C(O)C(=C1)C([O-])=O)=C1C=CC(=O)C(=C1)C([O-])=O.OC1=CC=C(C=C1C([O-])=O)C(C1=CC=C(O)C(=C1)C([O-])=O)=C1C=CC(=O)C(=C1)C([O-])=O
InChI
InChI=1S/4C22H14O9.9Ca/c4*23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;;;;;;;/h4*1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);;;;;;;;;/q;;;;9*+2/p-12

Physicochemical Descriptors

Property Name Value
Molecular Formula C88H44Ca9O36
Molecular Weight 2035.82
AlogP -5.44
Hydrogen Bond Acceptor 30.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 20.0
Polar Surface Area 711.68
Heavy Atoms 133.0

Cross References

Resources Reference
CAS NUMBER 63451-31-0
NORMAN SUSDAT
PubChem 138395859
ChemSpider 78432185.0
CONTENTS