EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JC48RFF9DE
EPA CompTox	DTXSID00193461

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JC48RFF9DE

EPA CompTox

DTXSID00193461


InChI Key	FGCATPMSNCVLQK-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C(=O)c1c(O)cc(O)cc1
InChI	InChI=1S/C14H12O3/c1-9-2-4-10(5-3-9)14(17)12-7-6-11(15)8-13(12)16/h2-8,15-16H,1H3

InChI Key

FGCATPMSNCVLQK-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C(=O)c1c(O)cc(O)cc1

InChI

InChI=1S/C14H12O3/c1-9-2-4-10(5-3-9)14(17)12-7-6-11(15)8-13(12)16/h2-8,15-16H,1H3

Property Name	Value
Molecular Formula	C14H12O3
Molecular Weight	228.08
AlogP	2.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H12O3

Molecular Weight

228.08

AlogP

2.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	40444-43-7
NORMAN SUSDAT
FDA SRS	JC48RFF9DE
PubChem	520995
ChemSpider	454444.0

Resources

Reference

CAS NUMBER

40444-43-7

NORMAN SUSDAT

FDA SRS

JC48RFF9DE

PubChem

520995

ChemSpider

454444.0

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

2,4-DIHYDROXY-4'-METHYLBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References