EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KE6S8LQ48R
EPA CompTox	DTXSID8068416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KE6S8LQ48R

EPA CompTox

DTXSID8068416


InChI Key	WNUPGDZWJCHVAF-UHFFFAOYSA-N
Smiles	CC(=O)CC(C)(C)N(CO)C(=O)C=C
InChI	InChI=1S/C10H17NO3/c1-5-9(14)11(7-12)10(3,4)6-8(2)13/h5,12H,1,6-7H2,2-4H3

InChI Key

WNUPGDZWJCHVAF-UHFFFAOYSA-N

Smiles

CC(=O)CC(C)(C)N(CO)C(=O)C=C

InChI

InChI=1S/C10H17NO3/c1-5-9(14)11(7-12)10(3,4)6-8(2)13/h5,12H,1,6-7H2,2-4H3

Property Name	Value
Molecular Formula	C10H17N1O3
Molecular Weight	199.12
AlogP	0.71
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	57.61
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H17N1O3

Molecular Weight

199.12

AlogP

0.71

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

57.61

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	42772-51-0
NORMAN SUSDAT
FDA SRS	KE6S8LQ48R
PubChem	170682
ChemSpider	149222.0

Resources

Reference

CAS NUMBER

42772-51-0

NORMAN SUSDAT

FDA SRS

KE6S8LQ48R

PubChem

170682

ChemSpider

149222.0

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

2-PROPENAMIDE, N-(1,1-DIMETHYL-3-OXOBUTYL)-N-(HYDROXYMETHYL)-

Structure

Physicochemical Descriptors

Cross References