EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2CNR7682AP
EPA CompTox	DTXSID60218866

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2CNR7682AP

EPA CompTox

DTXSID60218866


InChI Key	IOGQACQRFGDUPT-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)Cl
InChI	InChI=1S/C14H11ClO2/c1-9-7-13(16)11(8-12(9)15)14(17)10-5-3-2-4-6-10/h2-8,16H,1H3

InChI Key

IOGQACQRFGDUPT-UHFFFAOYSA-N

Smiles

CC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)Cl

InChI

InChI=1S/C14H11ClO2/c1-9-7-13(16)11(8-12(9)15)14(17)10-5-3-2-4-6-10/h2-8,16H,1H3

Property Name	Value
Molecular Formula	C14H11Cl1O2
Molecular Weight	246.04
AlogP	3.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H11Cl1O2

Molecular Weight

246.04

AlogP

3.59

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	68751-90-6
NORMAN SUSDAT
FDA SRS	2CNR7682AP
PubChem	555814
ChemSpider	95731.0

Resources

Reference

CAS NUMBER

68751-90-6

NORMAN SUSDAT

FDA SRS

2CNR7682AP

PubChem

555814

ChemSpider

95731.0

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

5-CHLORO-2-HYDROXY-4-METHYLBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References