MAIN COMPONENT 6 (ISOMER): ASYM. 1:2 CR(III)-COMPLEX OF: A: 3-HYDROXY-4-(2-HYDROXY-NAPHTHALENE-1-YLAZO)NAPHTHALENE-1-SULFONIC ACID, NA-SALT AND B: 1-[2-HYDROXY-5-(4-METHOXY-PHENYLAZO)PHENYLAZO]NAPHTHALENE-2-OL

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key ZMLWOOMWRCRLCH-UHFFFAOYSA-N
Smiles Oc1ccc2ccccc2c1N=Nc1c(O)cc(c2ccccc12)S(O)(=O)=O
InChI
InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14N2O5S1
Molecular Weight 394.06
AlogP 5.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 119.55
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 2538-79-6
NORMAN SUSDAT
ChemSpider 10466806.0
CONTENTS