EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V4R6FGQ76U
EPA CompTox	DTXSID90173217

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V4R6FGQ76U

EPA CompTox

DTXSID90173217


InChI Key	IJOSXVVFEKXIGN-UHFFFAOYSA-N
Smiles	Cc1cc(OCC(=O)O)cc(C)c1Cl
InChI	InChI=1S/C10H11ClO3/c1-6-3-8(14-5-9(12)13)4-7(2)10(6)11/h3-4H,5H2,1-2H3,(H,12,13)

InChI Key

IJOSXVVFEKXIGN-UHFFFAOYSA-N

Smiles

Cc1cc(OCC(=O)O)cc(C)c1Cl

InChI

InChI=1S/C10H11ClO3/c1-6-3-8(14-5-9(12)13)4-7(2)10(6)11/h3-4H,5H2,1-2H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H11Cl1O3
Molecular Weight	214.04
AlogP	2.42
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H11Cl1O3

Molecular Weight

214.04

AlogP

2.42

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	19545-95-0
NORMAN SUSDAT
FDA SRS	V4R6FGQ76U
PubChem	89572
ChemSpider	75244.0

Resources

Reference

CAS NUMBER

19545-95-0

NORMAN SUSDAT

FDA SRS

V4R6FGQ76U

PubChem

89572

ChemSpider

75244.0

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-3,5-XYLYLOXYACETIC ACID

Structure

Physicochemical Descriptors

Cross References