EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9E6659N3DG
EPA CompTox	DTXSID501004311

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9E6659N3DG

EPA CompTox

DTXSID501004311


InChI Key	PUZFWZPNWKLEFZ-UHFFFAOYSA-N
Smiles	ClCCC1OC=2C=CC=CC2OC1
InChI	InChI=1/C10H11ClO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-7H2

InChI Key

PUZFWZPNWKLEFZ-UHFFFAOYSA-N

Smiles

ClCCC1OC=2C=CC=CC2OC1

InChI

InChI=1/C10H11ClO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-7H2

Property Name	Value
Molecular Formula	C10H11ClO2
Molecular Weight	198.04
AlogP	2.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	18.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H11ClO2

Molecular Weight

198.04

AlogP

2.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

18.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	84030-04-6
NORMAN SUSDAT
FDA SRS	9E6659N3DG
PubChem	14835940

Resources

Reference

CAS NUMBER

84030-04-6

NORMAN SUSDAT

FDA SRS

9E6659N3DG

PubChem

14835940

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-(2-CHLOROETHYL)-2,3-DIHYDRO-1,4-BENZODIOXIN

Structure

Physicochemical Descriptors

Cross References