EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HF0105709I
EPA CompTox	DTXSID3041403

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HF0105709I

EPA CompTox

DTXSID3041403


InChI Key	QMXZSRVFIWACJH-UHFFFAOYSA-N
Smiles	COc1ccc(OC)c(Cl)c1
InChI	InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3

InChI Key

QMXZSRVFIWACJH-UHFFFAOYSA-N

Smiles

COc1ccc(OC)c(Cl)c1

InChI

InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3

Property Name	Value
Molecular Formula	C8H9Cl1O2
Molecular Weight	172.03
AlogP	2.36
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	18.46
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H9Cl1O2

Molecular Weight

172.03

AlogP

2.36

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

18.46

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2100-42-7
NORMAN SUSDAT
FDA SRS	HF0105709I
PubChem	246724
ChemSpider	215925.0

Resources

Reference

CAS NUMBER

2100-42-7

NORMAN SUSDAT

FDA SRS

HF0105709I

PubChem

246724

ChemSpider

215925.0

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...

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Last update: Monday, 3 November 2025

2-CHLORO-1,4-DIMETHOXYBENZENE

Structure

Physicochemical Descriptors

Cross References