EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	35U5QL7HSY
EPA CompTox	DTXSID30182328

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

35U5QL7HSY

EPA CompTox

DTXSID30182328


InChI Key	XQONXPWVIZZJIL-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C1(CCC1)C#N
InChI	InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2

InChI Key

XQONXPWVIZZJIL-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C1(CCC1)C#N

InChI

InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2

Property Name	Value
Molecular Formula	C11H10Cl1N1
Molecular Weight	191.05
AlogP	3.29
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H10Cl1N1

Molecular Weight

191.05

AlogP

3.29

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	28049-61-8
NORMAN SUSDAT
FDA SRS	35U5QL7HSY
PubChem	98621
ChemSpider	70524.0

Resources

Reference

CAS NUMBER

28049-61-8

NORMAN SUSDAT

FDA SRS

35U5QL7HSY

PubChem

98621

ChemSpider

70524.0

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-(4-CHLOROPHENYL)CYCLOBUTANECARBONITRILE

Structure

Physicochemical Descriptors

Cross References