EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L0079FA965
EPA CompTox	DTXSID7040283

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L0079FA965

EPA CompTox

DTXSID7040283


InChI Key	URYAFVKLYSEINW-UHFFFAOYSA-N
Smiles	CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI	InChI=1S/C14H12Cl2O/c1-14(17,10-2-6-12(15)7-3-10)11-4-8-13(16)9-5-11/h2-9,17H,1H3

InChI Key

URYAFVKLYSEINW-UHFFFAOYSA-N

Smiles

CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1

InChI

InChI=1S/C14H12Cl2O/c1-14(17,10-2-6-12(15)7-3-10)11-4-8-13(16)9-5-11/h2-9,17H,1H3

Property Name	Value
Molecular Formula	C14H12Cl2O1
Molecular Weight	266.03
AlogP	4.25
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H12Cl2O1

Molecular Weight

266.03

AlogP

4.25

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	80-06-8
NORMAN SUSDAT
FDA SRS	L0079FA965
PubChem	6624
ChemSpider	6372.0

Resources

Reference

CAS NUMBER

80-06-8

NORMAN SUSDAT

FDA SRS

L0079FA965

PubChem

6624

ChemSpider

6372.0

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

CHLORFENETHOL

Structure

Physicochemical Descriptors

Cross References