9,10-ANTHRACENEDIONE, 1-AMINO-4-HYDROXY-2-(2-METHOXYETHOXY)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JJB515PJ62
EPA CompTox DTXSID2066272

Structure

InChI Key DVCMHLZPRDGHKK-UHFFFAOYSA-N
Smiles COCCOc1c(N)c2c(c(O)c1)C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C17H15NO5/c1-22-6-7-23-12-8-11(19)13-14(15(12)18)17(21)10-5-3-2-4-9(10)16(13)20/h2-5,8,19H,6-7,18H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15N1O5
Molecular Weight 313.1
AlogP 1.78
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 98.85
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 17869-10-2
NORMAN SUSDAT
FDA SRS JJB515PJ62
PubChem 87342
ChemSpider 78618.0
CONTENTS