EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E3RU79UW8G
EPA CompTox	DTXSID80230843

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E3RU79UW8G

EPA CompTox

DTXSID80230843


InChI Key	SOGCSKLTQHBFLP-UHFFFAOYSA-N
Smiles	Oc1ccc(O)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChI	InChI=1S/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H

InChI Key

SOGCSKLTQHBFLP-UHFFFAOYSA-N

Smiles

Oc1ccc(O)c2c1C(=O)c1c(O)ccc(O)c1C2=O

InChI

InChI=1S/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H

Property Name	Value
Molecular Formula	C14H8O6
Molecular Weight	272.03
AlogP	1.28
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Polar Surface Area	115.06
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H8O6

Molecular Weight

272.03

AlogP

1.28

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Polar Surface Area

115.06

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	81-60-7
NORMAN SUSDAT
FDA SRS	E3RU79UW8G
PubChem	6686
ChemSpider	6432.0

Resources

Reference

CAS NUMBER

81-60-7

NORMAN SUSDAT

FDA SRS

E3RU79UW8G

PubChem

6686

ChemSpider

6432.0

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

1,4,5,8-TETRAHYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References