9,10-ANTHRACENEDIONE, 1-HYDROXY-4-[[4-(NONYLOXY)PHENYL]AMINO]-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7072333

Structure

InChI Key LDBLFGUVYMSWJD-UHFFFAOYSA-N
Smiles CCCCCCCCCOc1ccc(Nc2c3C(=O)c4ccccc4C(=O)c3c(O)cc2)cc1
InChI
InChI=1S/C29H31NO4/c1-2-3-4-5-6-7-10-19-34-21-15-13-20(14-16-21)30-24-17-18-25(31)27-26(24)28(32)22-11-8-9-12-23(22)29(27)33/h8-9,11-18,30-31H,2-7,10,19H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H31N1O4
Molecular Weight 457.23
AlogP 7.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 75.63
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 71334-46-8
NORMAN SUSDAT
PubChem 117116
ChemSpider 104656.0
CONTENTS