EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	6D8I2A0O4D
EPA CompTox	DTXSID9044378

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

6D8I2A0O4D

EPA CompTox

DTXSID9044378


InChI Key	ZNYBQVBNSXLZNI-UHFFFAOYSA-N
Smiles	CCCCC(CC)COC(=O)CC#N
InChI	InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3

InChI Key

ZNYBQVBNSXLZNI-UHFFFAOYSA-N

Smiles

CCCCC(CC)COC(=O)CC#N

InChI

InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3

Property Name	Value
Molecular Formula	C11H19N1O2
Molecular Weight	197.14
AlogP	2.66
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	50.09
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H19N1O2

Molecular Weight

197.14

AlogP

2.66

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

50.09

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	13361-34-7
NORMAN SUSDAT
FDA SRS	6D8I2A0O4D
PubChem	96359
ChemSpider	86983.0

Resources

Reference

CAS NUMBER

13361-34-7

NORMAN SUSDAT

FDA SRS

6D8I2A0O4D

PubChem

96359

ChemSpider

86983.0

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-ETHYLHEXYL CYANOACETATE

Structure

Physicochemical Descriptors

Cross References