EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UN7LXF2DWW
EPA CompTox	DTXSID20171307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UN7LXF2DWW

EPA CompTox

DTXSID20171307


InChI Key	IRYAHOGVOVVMOG-UHFFFAOYSA-N
Smiles	Cc1c(Cl)ccc(O)c1O
InChI	InChI=1S/C7H7ClO2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,1H3

InChI Key

IRYAHOGVOVVMOG-UHFFFAOYSA-N

Smiles

Cc1c(Cl)ccc(O)c1O

InChI

InChI=1S/C7H7ClO2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,1H3

Property Name	Value
Molecular Formula	C7H7Cl1O2
Molecular Weight	158.01
AlogP	2.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	40.46
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H7Cl1O2

Molecular Weight

158.01

AlogP

2.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

40.46

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	18257-21-1
NORMAN SUSDAT
FDA SRS	UN7LXF2DWW
PubChem	87531
ChemSpider	78963.0

Resources

Reference

CAS NUMBER

18257-21-1

NORMAN SUSDAT

FDA SRS

UN7LXF2DWW

PubChem

87531

ChemSpider

78963.0

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-METHYLPYROCATECHOL

Structure

Physicochemical Descriptors

Cross References