EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PR5WV8YTR2
EPA CompTox	DTXSID9065605

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PR5WV8YTR2

EPA CompTox

DTXSID9065605


InChI Key	AHGQESFVDCNOGJ-UHFFFAOYSA-N
Smiles	CCOC(=O)NCC#N
InChI	InChI=1S/C5H8N2O2/c1-2-9-5(8)7-4-3-6/h2,4H2,1H3,(H,7,8)

InChI Key

AHGQESFVDCNOGJ-UHFFFAOYSA-N

Smiles

CCOC(=O)NCC#N

InChI

InChI=1S/C5H8N2O2/c1-2-9-5(8)7-4-3-6/h2,4H2,1H3,(H,7,8)

Property Name	Value
Molecular Formula	C5H8N2O2
Molecular Weight	128.06
AlogP	0.46
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	65.61
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H8N2O2

Molecular Weight

128.06

AlogP

0.46

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

65.61

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	13756-48-4
NORMAN SUSDAT
FDA SRS	PR5WV8YTR2
PubChem	83704
ChemSpider	75526.0

Resources

Reference

CAS NUMBER

13756-48-4

NORMAN SUSDAT

FDA SRS

PR5WV8YTR2

PubChem

83704

ChemSpider

75526.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ETHYL (CYANOMETHYL)CARBAMATE

Structure

Physicochemical Descriptors

Cross References