EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TOL3EUA03Q
EPA CompTox	DTXSID7060833

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TOL3EUA03Q

EPA CompTox

DTXSID7060833


InChI Key	YNTOKMNHRPSGFU-UHFFFAOYSA-N
Smiles	CCCOC(=O)N
InChI	InChI=1S/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)

InChI Key

YNTOKMNHRPSGFU-UHFFFAOYSA-N

Smiles

CCCOC(=O)N

InChI

InChI=1S/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)

Property Name	Value
Molecular Formula	C4H9N1O2
Molecular Weight	103.06
AlogP	0.91
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

C4H9N1O2

Molecular Weight

103.06

AlogP

0.91

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	627-12-3
NORMAN SUSDAT
FDA SRS	TOL3EUA03Q
PubChem	12306
ChemSpider	11803.0

Resources

Reference

CAS NUMBER

627-12-3

NORMAN SUSDAT

FDA SRS

TOL3EUA03Q

PubChem

12306

ChemSpider

11803.0

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

PROPYL CARBAMATE

Structure

Physicochemical Descriptors

Cross References