EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P66SP95JZE
EPA CompTox	DTXSID501257182

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P66SP95JZE

EPA CompTox

DTXSID501257182


InChI Key	WEMSZIUGMVBXTP-UHFFFAOYSA-N
Smiles	ClC1=CC=C(C=C1)C(OC)CCCl
InChI	InChI=1/C10H12Cl2O/c1-13-10(6-7-11)8-2-4-9(12)5-3-8/h2-5,10H,6-7H2,1H3

InChI Key

WEMSZIUGMVBXTP-UHFFFAOYSA-N

Smiles

ClC1=CC=C(C=C1)C(OC)CCCl

InChI

InChI=1/C10H12Cl2O/c1-13-10(6-7-11)8-2-4-9(12)5-3-8/h2-5,10H,6-7H2,1H3

Property Name	Value
Molecular Formula	C10H12Cl2O
Molecular Weight	218.03
AlogP	3.66
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H12Cl2O

Molecular Weight

218.03

AlogP

3.66

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6630-41-7
NORMAN SUSDAT
FDA SRS	P66SP95JZE
PubChem	97935

Resources

Reference

CAS NUMBER

6630-41-7

NORMAN SUSDAT

FDA SRS

P66SP95JZE

PubChem

97935

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-CHLORO-4-(3-CHLORO-1-METHOXYPROPYL)BENZENE

Structure

Physicochemical Descriptors

Cross References