1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL 4-METHOXYBENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J6266W7CR9
EPA CompTox DTXSID90167853

Structure

InChI Key FAYSAYVCKNLINZ-UHFFFAOYSA-N
Smiles COc1ccc(cc1)S(=O)(=O)Oc1cc(O)c2C(=O)c3c(cccc3)C(=O)c2c1N
InChI
InChI=1S/C21H15NO7S/c1-28-11-6-8-12(9-7-11)30(26,27)29-16-10-15(23)17-18(19(16)22)21(25)14-5-3-2-4-13(14)20(17)24/h2-10,23H,22H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15N1O7S1
Molecular Weight 425.06
AlogP 2.53
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 132.99
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 16517-83-2
NORMAN SUSDAT
FDA SRS J6266W7CR9
PubChem 85468
ChemSpider 77082.0
CONTENTS