EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XQH355533S
EPA CompTox	DTXSID50274133

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XQH355533S

EPA CompTox

DTXSID50274133


InChI Key	HMDQPBSDHHTRNI-UHFFFAOYSA-N
Smiles	ClCC=1C=CC=C(C=C)C1
InChI	InChI=1/C9H9Cl/c1-2-8-4-3-5-9(6-8)7-10/h2-6H,1,7H2

InChI Key

HMDQPBSDHHTRNI-UHFFFAOYSA-N

Smiles

ClCC=1C=CC=C(C=C)C1

InChI

InChI=1/C9H9Cl/c1-2-8-4-3-5-9(6-8)7-10/h2-6H,1,7H2

Property Name	Value
Molecular Formula	C9H9Cl
Molecular Weight	152.04
AlogP	3.07
Number of Rotational Bond	2.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H9Cl

Molecular Weight

152.04

AlogP

3.07

Number of Rotational Bond

2.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	39833-65-3
NORMAN SUSDAT
FDA SRS	XQH355533S
PubChem	170249

Resources

Reference

CAS NUMBER

39833-65-3

NORMAN SUSDAT

FDA SRS

XQH355533S

PubChem

170249

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-(CHLOROMETHYL)-3-VINYLBENZENE

Structure

Physicochemical Descriptors

Cross References