EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PB47WD2SDR
EPA CompTox	DTXSID30179617

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PB47WD2SDR

EPA CompTox

DTXSID30179617


InChI Key	JBQTZLNCDIFCCO-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)C(=O)Cc1ccccc1
InChI	InChI=1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2

InChI Key

JBQTZLNCDIFCCO-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)C(=O)Cc1ccccc1

InChI

InChI=1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2

Property Name	Value
Molecular Formula	C14H12O2
Molecular Weight	212.08
AlogP	2.82
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H12O2

Molecular Weight

212.08

AlogP

2.82

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2491-32-9
NORMAN SUSDAT
FDA SRS	PB47WD2SDR
PubChem	75607
ChemSpider	68131.0

Resources

Reference

CAS NUMBER

2491-32-9

NORMAN SUSDAT

FDA SRS

PB47WD2SDR

PubChem

75607

ChemSpider

68131.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZYL 4-HYDROXYPHENYL KETONE

Structure

Physicochemical Descriptors

Cross References