EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GT3ARJ50FG
EPA CompTox	DTXSID70188849

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GT3ARJ50FG

EPA CompTox

DTXSID70188849


InChI Key	SMWNFFKPVLVOQQ-UHFFFAOYSA-N
Smiles	COC(=O)C(=C)NC(=O)C
InChI	InChI=1S/C6H9NO3/c1-4(6(9)10-3)7-5(2)8/h1H2,2-3H3,(H,7,8)

InChI Key

SMWNFFKPVLVOQQ-UHFFFAOYSA-N

Smiles

COC(=O)C(=C)NC(=O)C

InChI

InChI=1S/C6H9NO3/c1-4(6(9)10-3)7-5(2)8/h1H2,2-3H3,(H,7,8)

Property Name	Value
Molecular Formula	C6H9N1O3
Molecular Weight	143.06
AlogP	0.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	58.89
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H9N1O3

Molecular Weight

143.06

AlogP

0.65

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

58.89

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	35356-70-8
NORMAN SUSDAT
FDA SRS	GT3ARJ50FG
PubChem	98644
ChemSpider	89087.0

Resources

Reference

CAS NUMBER

35356-70-8

NORMAN SUSDAT

FDA SRS

GT3ARJ50FG

PubChem

98644

ChemSpider

89087.0

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

N-ACETYLDEHYDROALANINE METHYL ESTER

Structure

Physicochemical Descriptors

Cross References