EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AV46FT6W9Y
EPA CompTox	DTXSID20191222

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AV46FT6W9Y

EPA CompTox

DTXSID20191222


InChI Key	GUAIAAXDEJZRBP-UHFFFAOYSA-N
Smiles	O=C(O)CC=1C(F)=CC=CC1Cl
InChI	InChI=1/C8H6ClFO2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)

InChI Key

GUAIAAXDEJZRBP-UHFFFAOYSA-N

Smiles

O=C(O)CC=1C(F)=CC=CC1Cl

InChI

InChI=1/C8H6ClFO2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)

Property Name	Value
Molecular Formula	C8H6ClFO2
Molecular Weight	188.0
AlogP	2.11
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H6ClFO2

Molecular Weight

188.0

AlogP

2.11

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	37777-76-7
NORMAN SUSDAT
FDA SRS	AV46FT6W9Y
PubChem	123464

Resources

Reference

CAS NUMBER

37777-76-7

NORMAN SUSDAT

FDA SRS

AV46FT6W9Y

PubChem

123464

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-6-FLUOROPHENYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References