EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HPE7KQ7BL4
EPA CompTox	DTXSID20220066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HPE7KQ7BL4

EPA CompTox

DTXSID20220066


InChI Key	MYQFRCYBOOWGJQ-UHFFFAOYSA-N
Smiles	Clc1ccc(Oc2cccc(C=O)c2)cc1
InChI	InChI=1S/C13H9ClO2/c14-11-4-6-12(7-5-11)16-13-3-1-2-10(8-13)9-15/h1-9H

InChI Key

MYQFRCYBOOWGJQ-UHFFFAOYSA-N

Smiles

Clc1ccc(Oc2cccc(C=O)c2)cc1

InChI

InChI=1S/C13H9ClO2/c14-11-4-6-12(7-5-11)16-13-3-1-2-10(8-13)9-15/h1-9H

Property Name	Value
Molecular Formula	C13H9Cl1O2
Molecular Weight	232.03
AlogP	3.94
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H9Cl1O2

Molecular Weight

232.03

AlogP

3.94

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	69770-20-3
NORMAN SUSDAT
FDA SRS	HPE7KQ7BL4
PubChem	616015
ChemSpider	535394.0

Resources

Reference

CAS NUMBER

69770-20-3

NORMAN SUSDAT

FDA SRS

HPE7KQ7BL4

PubChem

616015

ChemSpider

535394.0

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

M-(P-CHLOROPHENOXY)BENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References