EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40969627

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40969627


InChI Key	LTJNJOSNHALAPB-UHFFFAOYSA-N
Smiles	CC(Cl)COCC(C)Cl
InChI	InChI=1S/C6H12Cl2O/c1-5(7)3-9-4-6(2)8/h5-6H,3-4H2,1-2H3

InChI Key

LTJNJOSNHALAPB-UHFFFAOYSA-N

Smiles

CC(Cl)COCC(C)Cl

InChI

InChI=1S/C6H12Cl2O/c1-5(7)3-9-4-6(2)8/h5-6H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C6H12Cl2O1
Molecular Weight	170.03
AlogP	2.26
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H12Cl2O1

Molecular Weight

170.03

AlogP

2.26

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	54460-96-7
NORMAN SUSDAT
PubChem	179644
ChemSpider	156361.0

Resources

Reference

CAS NUMBER

54460-96-7

NORMAN SUSDAT

PubChem

179644

ChemSpider

156361.0

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-(2-CHLOROPROPOXY)PROPANE

Structure

Physicochemical Descriptors

Cross References