EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LLQ6PU28WR
EPA CompTox	DTXSID7062031

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LLQ6PU28WR

EPA CompTox

DTXSID7062031


InChI Key	CDPKJZJVTHSESZ-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1CC(=O)O)Cl
InChI	InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

InChI Key

CDPKJZJVTHSESZ-UHFFFAOYSA-N

Smiles

C1=CC(=CC=C1CC(=O)O)Cl

InChI

InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

Property Name	Value
Molecular Formula	C8H7Cl1O2
Molecular Weight	170.01
AlogP	1.97
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H7Cl1O2

Molecular Weight

170.01

AlogP

1.97

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1878-66-6
NORMAN SUSDAT
FDA SRS	LLQ6PU28WR
PubChem	15880
ChemSpider	15093.0

Resources

Reference

CAS NUMBER

1878-66-6

NORMAN SUSDAT

FDA SRS

LLQ6PU28WR

PubChem

15880

ChemSpider

15093.0

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

P-CHLOROPHENYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References