EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XVU23ZNR59
EPA CompTox	DTXSID20195265

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XVU23ZNR59

EPA CompTox

DTXSID20195265


InChI Key	LFKDJXLFVYVEFG-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)N
InChI	InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)

InChI Key

LFKDJXLFVYVEFG-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)N

InChI

InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)

Property Name	Value
Molecular Formula	C5H11N1O2
Molecular Weight	117.08
AlogP	1.29
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	53.31
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H11N1O2

Molecular Weight

117.08

AlogP

1.29

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

53.31

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	4248-19-5
NORMAN SUSDAT
FDA SRS	XVU23ZNR59
PubChem	77922
ChemSpider	70313.0

Resources

Reference

CAS NUMBER

4248-19-5

NORMAN SUSDAT

FDA SRS

XVU23ZNR59

PubChem

77922

ChemSpider

70313.0

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...

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Last update: Monday, 3 November 2025

TERT-BUTYL CARBAMATE

Structure

Physicochemical Descriptors

Cross References