2-ANTHRACENESULFONIC ACID, 1-AMINO-4-[(3-AMINO-2,4,6-TRIMETHYL-5-SULFOPHENYL)AMINO]-9,10-DIHYDRO-9,10-DIOXO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8074023

Structure

InChI Key LQWXDEOZWGMSAR-UHFFFAOYSA-N
Smiles Cc1c(N)c(C)c(c(C)c1Nc1cc(c(N)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O)S(O)(=O)=O
InChI
InChI=1S/C23H21N3O8S2/c1-9-18(24)10(2)23(36(32,33)34)11(3)20(9)26-14-8-15(35(29,30)31)19(25)17-16(14)21(27)12-6-4-5-7-13(12)22(17)28/h4-8,26H,24-25H2,1-3H3,(H,29,30,31)(H,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21N3O8S2
Molecular Weight 531.08
AlogP 2.79
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 206.95
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 24124-40-1
NORMAN SUSDAT
PubChem 90368
ChemSpider 81587.0
CONTENTS