EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SY7H2C29VY
EPA CompTox	DTXSID00238907

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SY7H2C29VY

EPA CompTox

DTXSID00238907


InChI Key	CEFUICQUABSEPM-UHFFFAOYSA-N
Smiles	Clc1c(C#N)c(OCc2ccccc2)ccc1
InChI	InChI=1S/C14H10ClNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2

InChI Key

CEFUICQUABSEPM-UHFFFAOYSA-N

Smiles

Clc1c(C#N)c(OCc2ccccc2)ccc1

InChI

InChI=1S/C14H10ClNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2

Property Name	Value
Molecular Formula	C14H10Cl1N1O1
Molecular Weight	243.05
AlogP	3.79
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	33.02
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H10Cl1N1O1

Molecular Weight

243.05

AlogP

3.79

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

33.02

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	92161-40-5
NORMAN SUSDAT
FDA SRS	SY7H2C29VY
PubChem	561231
ChemSpider	119235.0

Resources

Reference

CAS NUMBER

92161-40-5

NORMAN SUSDAT

FDA SRS

SY7H2C29VY

PubChem

561231

ChemSpider

119235.0

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-6-BENZYLOXYBENZONITRILE

Structure

Physicochemical Descriptors

Cross References