EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	10VF1I9JWI
EPA CompTox	DTXSID9051795

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

10VF1I9JWI

EPA CompTox

DTXSID9051795


InChI Key	OVPLZYJGTGDFNB-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)N
InChI	InChI=1S/C4H9NO2/c1-3(2)7-4(5)6/h3H,1-2H3,(H2,5,6)

InChI Key

OVPLZYJGTGDFNB-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)N

InChI

InChI=1S/C4H9NO2/c1-3(2)7-4(5)6/h3H,1-2H3,(H2,5,6)

Property Name	Value
Molecular Formula	C4H9N1O2
Molecular Weight	103.06
AlogP	0.9
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	53.31
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C4H9N1O2

Molecular Weight

103.06

AlogP

0.9

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

53.31

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	1746-77-6
NORMAN SUSDAT
FDA SRS	10VF1I9JWI
PubChem	15628
ChemSpider	14867.0

Resources

Reference

CAS NUMBER

1746-77-6

NORMAN SUSDAT

FDA SRS

10VF1I9JWI

PubChem

15628

ChemSpider

14867.0

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

ISOPROPYL CARBAMATE

Structure

Physicochemical Descriptors

Cross References