2-ANTHRACENESULFONIC ACID, 1-AMINO-4-[(4-BUTYLPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6069296

Structure

InChI Key RVKLSGHATZZOCO-UHFFFAOYSA-N
Smiles CCCCc1ccc(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc1
InChI
InChI=1S/C24H22N2O5S/c1-2-3-6-14-9-11-15(12-10-14)26-18-13-19(32(29,30)31)22(25)21-20(18)23(27)16-7-4-5-8-17(16)24(21)28/h4-5,7-13,26H,2-3,6,25H2,1H3,(H,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22N2O5S1
Molecular Weight 450.12
AlogP 4.38
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 126.56
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 58965-11-0
NORMAN SUSDAT
PubChem 83007
ChemSpider 74890.0
CONTENTS