EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I978KA1T71
EPA CompTox	DTXSID7044685

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I978KA1T71

EPA CompTox

DTXSID7044685


InChI Key	ZIMKMIAIVORSSX-UHFFFAOYSA-N
Smiles	CCOc1cc(Cl)c(OCC)cc1
InChI	InChI=1S/C10H13ClO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4H2,1-2H3

InChI Key

ZIMKMIAIVORSSX-UHFFFAOYSA-N

Smiles

CCOc1cc(Cl)c(OCC)cc1

InChI

InChI=1S/C10H13ClO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C10H13Cl1O2
Molecular Weight	200.06
AlogP	3.14
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	18.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H13Cl1O2

Molecular Weight

200.06

AlogP

3.14

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

18.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	52196-74-4
NORMAN SUSDAT
FDA SRS	I978KA1T71
PubChem	40273
ChemSpider	36793.0

Resources

Reference

CAS NUMBER

52196-74-4

NORMAN SUSDAT

FDA SRS

I978KA1T71

PubChem

40273

ChemSpider

36793.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-CHLORO-1,4-DIETHOXYBENZENE

Structure

Physicochemical Descriptors

Cross References