EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HQ8W659XSK
EPA CompTox	DTXSID7062667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HQ8W659XSK

EPA CompTox

DTXSID7062667


InChI Key	YUKILTJWFRTXGB-UHFFFAOYSA-N
Smiles	COc1cccc(Cl)c1
InChI	InChI=1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3

InChI Key

YUKILTJWFRTXGB-UHFFFAOYSA-N

Smiles

COc1cccc(Cl)c1

InChI

InChI=1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3

Property Name	Value
Molecular Formula	C7H7Cl1O1
Molecular Weight	142.02
AlogP	2.35
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	9.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H7Cl1O1

Molecular Weight

142.02

AlogP

2.35

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

9.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	2845-89-8
NORMAN SUSDAT
FDA SRS	HQ8W659XSK
PubChem	17833
ChemSpider	13875324.0

Resources

Reference

CAS NUMBER

2845-89-8

NORMAN SUSDAT

FDA SRS

HQ8W659XSK

PubChem

17833

ChemSpider

13875324.0

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

BENZENE, 1-CHLORO-3-METHOXY-

Structure

Physicochemical Descriptors

Cross References