EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2XA6T3L444
EPA CompTox	DTXSID50212555

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2XA6T3L444

EPA CompTox

DTXSID50212555


InChI Key	UIAOMKQPMHYQTQ-UHFFFAOYSA-N
Smiles	Oc1c(O)c2c(cc1)C(=O)c1c(ccc(O)c1O)C2=O
InChI	InChI=1S/C14H8O6/c15-7-3-1-5-9(13(7)19)12(18)6-2-4-8(16)14(20)10(6)11(5)17/h1-4,15-16,19-20H

InChI Key

UIAOMKQPMHYQTQ-UHFFFAOYSA-N

Smiles

Oc1c(O)c2c(cc1)C(=O)c1c(ccc(O)c1O)C2=O

InChI

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

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	632-77-9
NORMAN SUSDAT
FDA SRS	2XA6T3L444
PubChem	69440
ChemSpider	62648.0

Resources

Reference

CAS NUMBER

632-77-9

NORMAN SUSDAT

FDA SRS

2XA6T3L444

PubChem

69440

ChemSpider

62648.0

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

1,2,5,6-TETRAHYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References