EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID60936331

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID60936331


InChI Key	QUAADUAOVLZBJM-WDSKDSINSA-N
Smiles	C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N
InChI	InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1

InChI Key

QUAADUAOVLZBJM-WDSKDSINSA-N

Smiles

C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N

InChI

InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1

Property Name	Value
Molecular Formula	C9H13N3O5
Molecular Weight	243.09
AlogP	-0.5
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	157.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H13N3O5

Molecular Weight

243.09

AlogP

-0.5

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

157.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	16051-95-9
NORMAN SUSDAT
PubChem	53297342
ChemSpider	29368601.0

Resources

Reference

CAS NUMBER

16051-95-9

NORMAN SUSDAT

PubChem

53297342

ChemSpider

29368601.0

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

5-[(1-CARBOXY-2-CYANOETHYL)IMINO]-5-HYDROXYNORVALINE

Structure

Physicochemical Descriptors

Cross References