EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KPB60W5S3M
EPA CompTox	DTXSID8051594

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KPB60W5S3M

EPA CompTox

DTXSID8051594


InChI Key	JPICKYUTICNNNJ-UHFFFAOYSA-N
Smiles	O=C2c1c(cccc1O)C(=O)c3c2cccc3O
InChI	InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H

InChI Key

JPICKYUTICNNNJ-UHFFFAOYSA-N

Smiles

O=C2c1c(cccc1O)C(=O)c3c2cccc3O

InChI

InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H

Property Name	Value
Molecular Formula	C14H8O4
Molecular Weight	240.04
AlogP	1.87
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	74.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H8O4

Molecular Weight

240.04

AlogP

1.87

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

74.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	117-12-4
NORMAN SUSDAT
FDA SRS	KPB60W5S3M
PubChem	8328
ChemSpider	8025.0

Resources

Reference

CAS NUMBER

117-12-4

NORMAN SUSDAT

FDA SRS

KPB60W5S3M

PubChem

8328

ChemSpider

8025.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

1,5-DIHYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References