EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S8V25LW8YP
EPA CompTox	DTXSID20188238

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S8V25LW8YP

EPA CompTox

DTXSID20188238


InChI Key	SDKQOGSGNPGPRN-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(CC#N)c(C)c1
InChI	InChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3

InChI Key

SDKQOGSGNPGPRN-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(CC#N)c(C)c1

InChI

InChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3

Property Name	Value
Molecular Formula	C11H13N1
Molecular Weight	159.1
AlogP	2.68
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H13N1

Molecular Weight

159.1

AlogP

2.68

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	34688-71-6
NORMAN SUSDAT
FDA SRS	S8V25LW8YP
PubChem	520698
ChemSpider	454183.0

Resources

Reference

CAS NUMBER

34688-71-6

NORMAN SUSDAT

FDA SRS

S8V25LW8YP

PubChem

520698

ChemSpider

454183.0

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

2,4,6-TRIMETHYLPHENYLACETONITRILE

Structure

Physicochemical Descriptors

Cross References