EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5052171

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5052171


InChI Key	QELCXXZZKSRBET-PKNBQFBNSA-N
Smiles	CC(/CCc1ccccc1)=CC#N
InChI	InChI=1S/C12H13N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+

InChI Key

QELCXXZZKSRBET-PKNBQFBNSA-N

Smiles

CC(/CCc1ccccc1)=CC#N

InChI

InChI=1S/C12H13N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+

Property Name	Value
Molecular Formula	C12H13N1
Molecular Weight	171.1
AlogP	3.09
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	23.79
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H13N1

Molecular Weight

171.1

AlogP

3.09

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

23.79

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	53243-60-0
NORMAN SUSDAT
PubChem	1585264
ChemSpider	1286157.0

Resources

Reference

CAS NUMBER

53243-60-0

NORMAN SUSDAT

PubChem

1585264

ChemSpider

1286157.0

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

(2E)-3-METHYL-5-PHENYLPENT-2-ENENITRILE

Structure

Physicochemical Descriptors

Cross References