EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NAA2TAQ529
EPA CompTox	DTXSID0058435

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NAA2TAQ529

EPA CompTox

DTXSID0058435


InChI Key	BQBKYSPXQYHTIP-UHFFFAOYSA-N
Smiles	CCCCNC(=O)OCC
InChI	InChI=1S/C7H15NO2/c1-3-5-6-8-7(9)10-4-2/h3-6H2,1-2H3,(H,8,9)

InChI Key

BQBKYSPXQYHTIP-UHFFFAOYSA-N

Smiles

CCCCNC(=O)OCC

InChI

InChI=1S/C7H15NO2/c1-3-5-6-8-7(9)10-4-2/h3-6H2,1-2H3,(H,8,9)

Property Name	Value
Molecular Formula	C7H15N1O2
Molecular Weight	145.11
AlogP	1.74
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	41.82
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H15N1O2

Molecular Weight

145.11

AlogP

1.74

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

41.82

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	591-62-8
NORMAN SUSDAT
FDA SRS	NAA2TAQ529
PubChem	11577
ChemSpider	11089.0

Resources

Reference

CAS NUMBER

591-62-8

NORMAN SUSDAT

FDA SRS

NAA2TAQ529

PubChem

11577

ChemSpider

11089.0

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 N-BUTYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References