EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q6AJS79TJ9
EPA CompTox	DTXSID50172408

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q6AJS79TJ9

EPA CompTox

DTXSID50172408


InChI Key	QCEDDUSMBLCRNH-UHFFFAOYSA-N
Smiles	CCc1cc(Cl)ccc1O
InChI	InChI=1S/C8H9ClO/c1-2-6-5-7(9)3-4-8(6)10/h3-5,10H,2H2,1H3

InChI Key

QCEDDUSMBLCRNH-UHFFFAOYSA-N

Smiles

CCc1cc(Cl)ccc1O

InChI

InChI=1S/C8H9ClO/c1-2-6-5-7(9)3-4-8(6)10/h3-5,10H,2H2,1H3

Property Name	Value
Molecular Formula	C8H9Cl1O1
Molecular Weight	156.03
AlogP	2.61
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H9Cl1O1

Molecular Weight

156.03

AlogP

2.61

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	18980-00-2
NORMAN SUSDAT
FDA SRS	Q6AJS79TJ9
PubChem	29357
ChemSpider	27299.0

Resources

Reference

CAS NUMBER

18980-00-2

NORMAN SUSDAT

FDA SRS

Q6AJS79TJ9

PubChem

29357

ChemSpider

27299.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-CHLORO-4-ETHYLPHENOL

Structure

Physicochemical Descriptors

Cross References