EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4MA4H6DQ3X
EPA CompTox	DTXSID9074513

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4MA4H6DQ3X

EPA CompTox

DTXSID9074513


InChI Key	NQZKLVHWFYHXGH-UHFFFAOYSA-N
Smiles	Oc1c(CC=C)cc(Cl)cc1
InChI	InChI=1S/C9H9ClO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3H2

InChI Key

NQZKLVHWFYHXGH-UHFFFAOYSA-N

Smiles

Oc1c(CC=C)cc(Cl)cc1

InChI

InChI=1S/C9H9ClO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3H2

Property Name	Value
Molecular Formula	C9H9Cl1O1
Molecular Weight	168.03
AlogP	2.77
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H9Cl1O1

Molecular Weight

168.03

AlogP

2.77

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	13997-73-4
NORMAN SUSDAT
FDA SRS	4MA4H6DQ3X
PubChem	84143
ChemSpider	75911.0

Resources

Reference

CAS NUMBER

13997-73-4

NORMAN SUSDAT

FDA SRS

4MA4H6DQ3X

PubChem

84143

ChemSpider

75911.0

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-CHLORO-2-ALLYLPHENOL

Structure

Physicochemical Descriptors

Cross References