EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30205182

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30205182


InChI Key	CQTBIAMUVNXBKY-UHFFFAOYSA-N
Smiles	Oc1ccc2c(ccc3cc4cc(O)ccc4cc23)c1
InChI	InChI=1S/C18H12O2/c19-15-4-3-11-10-18-12(7-14(11)9-15)1-2-13-8-16(20)5-6-17(13)18/h1-10,19-20H

InChI Key

CQTBIAMUVNXBKY-UHFFFAOYSA-N

Smiles

Oc1ccc2c(ccc3cc4cc(O)ccc4cc23)c1

InChI

InChI=1S/C18H12O2/c19-15-4-3-11-10-18-12(7-14(11)9-15)1-2-13-8-16(20)5-6-17(13)18/h1-10,19-20H

Property Name	Value
Molecular Formula	C18H12O2
Molecular Weight	260.08
AlogP	4.56
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	40.46
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H12O2

Molecular Weight

260.08

AlogP

4.56

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

40.46

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	56614-97-2
NORMAN SUSDAT
PubChem	41948
ChemSpider	38265.0

Resources

Reference

CAS NUMBER

56614-97-2

NORMAN SUSDAT

PubChem

41948

ChemSpider

38265.0

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

3,9-DIHYDROXYBENZANTHRACENE

Structure

Physicochemical Descriptors

Cross References