EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IMP2J1YJ2Y
EPA CompTox	DTXSID1051856

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IMP2J1YJ2Y

EPA CompTox

DTXSID1051856


InChI Key	OCAAZRFBJBEVPS-UHFFFAOYSA-N
Smiles	NC(=O)OCC=C
InChI	InChI=1S/C4H7NO2/c1-2-3-7-4(5)6/h2H,1,3H2,(H2,5,6)

InChI Key

OCAAZRFBJBEVPS-UHFFFAOYSA-N

Smiles

NC(=O)OCC=C

InChI

InChI=1S/C4H7NO2/c1-2-3-7-4(5)6/h2H,1,3H2,(H2,5,6)

Property Name	Value
Molecular Formula	C4H7N1O2
Molecular Weight	101.05
AlogP	0.68
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	53.31
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C4H7N1O2

Molecular Weight

101.05

AlogP

0.68

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

53.31

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	2114-11-6
NORMAN SUSDAT
FDA SRS	IMP2J1YJ2Y
PubChem	16454
ChemSpider	15599.0

Resources

Reference

CAS NUMBER

2114-11-6

NORMAN SUSDAT

FDA SRS

IMP2J1YJ2Y

PubChem

16454

ChemSpider

15599.0

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

ALLYL CARBAMATE

Structure

Physicochemical Descriptors

Cross References