EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40196350

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40196350


InChI Key	TZJSRVJKJPOOQV-BYPYZUCNSA-N
Smiles	C[C@H](NC(=O)OC=C)C(=O)O
InChI	InChI=1S/C6H9NO4/c1-3-11-6(10)7-4(2)5(8)9/h3-4H,1H2,2H3,(H,7,10)(H,8,9)/t4-/m0/s1

InChI Key

TZJSRVJKJPOOQV-BYPYZUCNSA-N

Smiles

C[C@H](NC(=O)OC=C)C(=O)O

InChI

InChI=1S/C6H9NO4/c1-3-11-6(10)7-4(2)5(8)9/h3-4H,1H2,2H3,(H,7,10)(H,8,9)/t4-/m0/s1

Property Name	Value
Molecular Formula	C6H9N1O4
Molecular Weight	159.05
AlogP	0.53
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	79.12
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H9N1O4

Molecular Weight

159.05

AlogP

0.53

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

79.12

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	44980-51-0
NORMAN SUSDAT
PubChem	6452012
ChemSpider	4954456.0

Resources

Reference

CAS NUMBER

44980-51-0

NORMAN SUSDAT

PubChem

6452012

ChemSpider

4954456.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-VINYLOXYCARBONYL-L-ALANINE

Structure

Physicochemical Descriptors

Cross References