EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3I7WM10A1M
EPA CompTox	DTXSID8058871

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3I7WM10A1M

EPA CompTox

DTXSID8058871


InChI Key	CQGDBBBZCJYDRY-UHFFFAOYSA-N
Smiles	COc1cccc2c1C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C15H10O3/c1-18-12-8-4-7-11-13(12)15(17)10-6-3-2-5-9(10)14(11)16/h2-8H,1H3

InChI Key

CQGDBBBZCJYDRY-UHFFFAOYSA-N

Smiles

COc1cccc2c1C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C15H10O3/c1-18-12-8-4-7-11-13(12)15(17)10-6-3-2-5-9(10)14(11)16/h2-8H,1H3

Property Name	Value
Molecular Formula	C15H10O3
Molecular Weight	238.06
AlogP	2.47
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	43.37
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H10O3

Molecular Weight

238.06

AlogP

2.47

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

43.37

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	82-39-3
NORMAN SUSDAT
FDA SRS	3I7WM10A1M
PubChem	6707
ChemSpider	6451.0

Resources

Reference

CAS NUMBER

82-39-3

NORMAN SUSDAT

FDA SRS

3I7WM10A1M

PubChem

6707

ChemSpider

6451.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

9,10-ANTHRACENEDIONE, 1-METHOXY-

Structure

Physicochemical Descriptors

Cross References