EcoDrugPlus


Synonyms	Isoamyl 2-cyanoacrylate Isopentyl 2-cyanoacrylate
Status
Molecule Category	Free-form
UNII	3977IRA64J
EPA CompTox	DTXSID30173115

Synonyms

Isoamyl 2-cyanoacrylate

Isopentyl 2-cyanoacrylate

Status

Molecule Category

Free-form

UNII

3977IRA64J

EPA CompTox

DTXSID30173115


InChI Key	GASDVTHQNCFANM-UHFFFAOYSA-N
Smiles	C=C(C#N)C(=O)OCCC(C)C
InChI	InChI=1S/C9H13NO2/c1-7(2)4-5-12-9(11)8(3)6-10/h7H,3-5H2,1-2H3

InChI Key

GASDVTHQNCFANM-UHFFFAOYSA-N

Smiles

C=C(C#N)C(=O)OCCC(C)C

InChI

InChI=1S/C9H13NO2/c1-7(2)4-5-12-9(11)8(3)6-10/h7H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C9H13NO2
Molecular Weight	167.21
AlogP	1.66
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	50.09
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H13NO2

Molecular Weight

167.21

AlogP

1.66

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

50.09

Heavy Atoms

12.0

Resources	Reference
ChEMBL	CHEMBL4297394
DrugBank	DB12630
FDA SRS	3977IRA64J
SureChEMBL	SCHEMBL450802

Resources

Reference

ChEMBL

DrugBank

FDA SRS

SureChEMBL

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

ISOPENTYL 2-CYANOACRYLATE

Structure

Physicochemical Descriptors

Cross References