EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	874JD0W31F
EPA CompTox	DTXSID10185034

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

874JD0W31F

EPA CompTox

DTXSID10185034


InChI Key	SBMDBLZQVGUFAI-UHFFFAOYSA-N
Smiles	Oc1ccc(Cc2ccccc2)cc1Cl
InChI	InChI=1S/C13H11ClO/c14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

InChI Key

SBMDBLZQVGUFAI-UHFFFAOYSA-N

Smiles

Oc1ccc(Cc2ccccc2)cc1Cl

InChI

InChI=1S/C13H11ClO/c14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

Property Name	Value
Molecular Formula	C13H11Cl1O1
Molecular Weight	218.05
AlogP	3.64
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H11Cl1O1

Molecular Weight

218.05

AlogP

3.64

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	31089-49-3
NORMAN SUSDAT
FDA SRS	874JD0W31F
PubChem	95094
ChemSpider	85809.0

Resources

Reference

CAS NUMBER

31089-49-3

NORMAN SUSDAT

FDA SRS

874JD0W31F

PubChem

95094

ChemSpider

85809.0

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

4-BENZYL-2-CHLOROPHENOL

Structure

Physicochemical Descriptors

Cross References