EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KK69BL3V3G
EPA CompTox	DTXSID8062070

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KK69BL3V3G

EPA CompTox

DTXSID8062070


InChI Key	HERYYLFZPLNJDW-UHFFFAOYSA-N
Smiles	CCCc1c(CCl)cc2OCOc2c1
InChI	InChI=1S/C11H13ClO2/c1-2-3-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-5H,2-3,6-7H2,1H3

InChI Key

HERYYLFZPLNJDW-UHFFFAOYSA-N

Smiles

CCCc1c(CCl)cc2OCOc2c1

InChI

InChI=1S/C11H13ClO2/c1-2-3-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-5H,2-3,6-7H2,1H3

Property Name	Value
Molecular Formula	C11H13Cl1O2
Molecular Weight	212.06
AlogP	3.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H13Cl1O2

Molecular Weight

212.06

AlogP

3.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1938-32-5
NORMAN SUSDAT
FDA SRS	KK69BL3V3G
PubChem	74739
ChemSpider	67311.0

Resources

Reference

CAS NUMBER

1938-32-5

NORMAN SUSDAT

FDA SRS

KK69BL3V3G

PubChem

74739

ChemSpider

67311.0

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-BENZODIOXOLE, 5-(CHLOROMETHYL)-6-PROPYL-

Structure

Physicochemical Descriptors

Cross References