EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V5V8VYQ65X
EPA CompTox	DTXSID50870472

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V5V8VYQ65X

EPA CompTox

DTXSID50870472


InChI Key	AJYOOHCNOXWTKJ-UHFFFAOYSA-N
Smiles	OC(c1ccccc1)c1ccc(Cl)cc1
InChI	InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H

InChI Key

AJYOOHCNOXWTKJ-UHFFFAOYSA-N

Smiles

OC(c1ccccc1)c1ccc(Cl)cc1

InChI

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

Property Name	Value
Molecular Formula	C13H11Cl1O1
Molecular Weight	218.05
AlogP	3.42
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

3.42

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	119-56-2
NORMAN SUSDAT
FDA SRS	V5V8VYQ65X
PubChem	8401
ChemSpider	8094.0

Resources

Reference

CAS NUMBER

119-56-2

NORMAN SUSDAT

FDA SRS

V5V8VYQ65X

PubChem

8401

ChemSpider

8094.0

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

BENZENEMETHANOL, 4-CHLORO-.ALPHA.-PHENYL-

Structure

Physicochemical Descriptors

Cross References