EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4M43BF8667
EPA CompTox	DTXSID40187127

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4M43BF8667

EPA CompTox

DTXSID40187127


InChI Key	QBKBHXIQLAMKOB-UHFFFAOYSA-N
Smiles	COCc1c(Cl)cccc1Cl
InChI	InChI=1S/C8H8Cl2O/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3

InChI Key

QBKBHXIQLAMKOB-UHFFFAOYSA-N

Smiles

COCc1c(Cl)cccc1Cl

InChI

InChI=1S/C8H8Cl2O/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3

Property Name	Value
Molecular Formula	C8H8Cl2O1
Molecular Weight	190.0
AlogP	3.14
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8Cl2O1

Molecular Weight

190.0

AlogP

3.14

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	33486-90-7
NORMAN SUSDAT
FDA SRS	4M43BF8667
PubChem	118490
ChemSpider	105904.0

Resources

Reference

CAS NUMBER

33486-90-7

NORMAN SUSDAT

FDA SRS

4M43BF8667

PubChem

118490

ChemSpider

105904.0

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

1,3-DICHLORO-2-(METHOXYMETHYL)BENZENE

Structure

Physicochemical Descriptors

Cross References