EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8FBX2Q800V
EPA CompTox	DTXSID6037728

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8FBX2Q800V

EPA CompTox

DTXSID6037728


InChI Key	HTQNYBBTZSBWKL-UHFFFAOYSA-N
Smiles	Oc1ccc(C(=O)c2ccccc2)c(O)c1O
InChI	InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H

InChI Key

HTQNYBBTZSBWKL-UHFFFAOYSA-N

Smiles

Oc1ccc(C(=O)c2ccccc2)c(O)c1O

InChI

InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H

Property Name	Value
Molecular Formula	C13H10O4
Molecular Weight	230.06
AlogP	2.03
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	77.76
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H10O4

Molecular Weight

230.06

AlogP

2.03

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

77.76

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1143-72-2
NORMAN SUSDAT
FDA SRS	8FBX2Q800V
PubChem	70837
ChemSpider	64001.0

Resources

Reference

CAS NUMBER

1143-72-2

NORMAN SUSDAT

FDA SRS

8FBX2Q800V

PubChem

70837

ChemSpider

64001.0

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

2,3,4-TRIHYDROXBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References