EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80974154

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80974154


InChI Key	PKQKHWNHCKNYSW-UHFFFAOYSA-N
Smiles	N#CC(C1=CC=C(C=C1)CC(C)C)C
InChI	InChI=1/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3

InChI Key

PKQKHWNHCKNYSW-UHFFFAOYSA-N

Smiles

N#CC(C1=CC=C(C=C1)CC(C)C)C

InChI

InChI=1/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3

Property Name	Value
Molecular Formula	C13H17N
Molecular Weight	187.14
AlogP	3.51
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	23.79
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H17N

Molecular Weight

187.14

AlogP

3.51

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

23.79

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	58609-73-7
NORMAN SUSDAT
PubChem	108374

Resources

Reference

CAS NUMBER

58609-73-7

NORMAN SUSDAT

PubChem

108374

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-(4-ISOBUTYLPHENYL)PROPIONONITRILE

Structure

Physicochemical Descriptors

Cross References