EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	85W615BMP7
EPA CompTox	DTXSID9047881

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

85W615BMP7

EPA CompTox

DTXSID9047881


InChI Key	OQERFUGURPLBQH-UHFFFAOYSA-N
Smiles	Cc1ccc(O)c(c1)C(=O)c1ccccc1
InChI	InChI=1S/C14H12O2/c1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9,15H,1H3

InChI Key

OQERFUGURPLBQH-UHFFFAOYSA-N

Smiles

Cc1ccc(O)c(c1)C(=O)c1ccccc1

InChI

InChI=1S/C14H12O2/c1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9,15H,1H3

Property Name	Value
Molecular Formula	C14H12O2
Molecular Weight	212.08
AlogP	2.93
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H12O2

Molecular Weight

212.08

AlogP

2.93

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1470-57-1
NORMAN SUSDAT
FDA SRS	85W615BMP7
PubChem	73851
ChemSpider	66485.0

Resources

Reference

CAS NUMBER

1470-57-1

NORMAN SUSDAT

FDA SRS

85W615BMP7

PubChem

73851

ChemSpider

66485.0

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-HYDROXY-5-METHYLBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References