EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID10911411

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID10911411


InChI Key	OCMKHMXXEGIAMS-UHFFFAOYSA-N
Smiles	C=CC#N.C=CC1CCC(C=C)C(C1)C=C
InChI	InChI=1S/C12H18.C3H3N/c1-4-10-7-8-11(5-2)12(6-3)9-10;1-2-3-4/h4-6,10-12H,1-3,7-9H2;2H,1H2

InChI Key

OCMKHMXXEGIAMS-UHFFFAOYSA-N

Smiles

C=CC#N.C=CC1CCC(C=C)C(C1)C=C

InChI

InChI=1S/C12H18.C3H3N/c1-4-10-7-8-11(5-2)12(6-3)9-10;1-2-3-4/h4-6,10-12H,1-3,7-9H2;2H,1H2

Property Name	Value
Molecular Formula	C15H21N
Molecular Weight	215.17
AlogP	4.27
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	23.79
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H21N

Molecular Weight

215.17

AlogP

4.27

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

23.79

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	109961-42-4
NORMAN SUSDAT
PubChem	176139

Resources

Reference

CAS NUMBER

109961-42-4

NORMAN SUSDAT

PubChem

176139

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

COMPLETELY HYDROLYZED COPOLYMER OF ACRYLONITRILE AND TRIVINYLCYCLOHEXANE ION-EXCHANGE RESIN

Structure

Physicochemical Descriptors

Cross References