EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3WS64LL78M
EPA CompTox	DTXSID70151659

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3WS64LL78M

EPA CompTox

DTXSID70151659


InChI Key	ASDLSKCKYGVMAI-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc2C(=O)c3c(cccc3)C(=O)c2c1
InChI	InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19)

InChI Key

ASDLSKCKYGVMAI-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc2C(=O)c3c(cccc3)C(=O)c2c1

InChI

InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19)

Property Name	Value
Molecular Formula	C15H8O4
Molecular Weight	252.04
AlogP	2.16
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	71.44
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H8O4

Molecular Weight

252.04

AlogP

2.16

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

71.44

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	117-78-2
NORMAN SUSDAT
FDA SRS	3WS64LL78M
PubChem	67030
ChemSpider	60382.0

Resources

Reference

CAS NUMBER

117-78-2

NORMAN SUSDAT

FDA SRS

3WS64LL78M

PubChem

67030

ChemSpider

60382.0

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-ANTHRAQUINONE 2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References