EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KCJ747D3R4
EPA CompTox	DTXSID40228645

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KCJ747D3R4

EPA CompTox

DTXSID40228645


InChI Key	SLWGJZPKHAXZQL-UHFFFAOYSA-N
Smiles	CCC(C)(CC)OC(=O)N
InChI	InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)

InChI Key

SLWGJZPKHAXZQL-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)

Property Name	Value
Molecular Formula	C7H15N1O2
Molecular Weight	145.11
AlogP	2.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	53.31
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H15N1O2

Molecular Weight

145.11

AlogP

2.07

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

53.31

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	78-28-4
NORMAN SUSDAT
FDA SRS	KCJ747D3R4
PubChem	6526
ChemSpider	6278.0

Resources

Reference

CAS NUMBER

78-28-4

NORMAN SUSDAT

FDA SRS

KCJ747D3R4

PubChem

6526

ChemSpider

6278.0

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

EMYLCAMATE

Structure

Physicochemical Descriptors

Cross References