EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	657MVC6EQL
EPA CompTox	DTXSID50943099

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

657MVC6EQL

EPA CompTox

DTXSID50943099


InChI Key	XPWJCEDWBMTRLN-JGWLITMVSA-N
Smiles	O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@@H](O)C=O
InChI	InChI=1S/C6H12N3O5/c7-9-8-1-3(11)5(13)6(14)4(12)2-10/h2-7,11-14H,1H2/q+1/t3-,4+,5-,6-/m1/s1

InChI Key

XPWJCEDWBMTRLN-JGWLITMVSA-N

Smiles

O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@@H](O)C=O

InChI

InChI=1S/C6H12N3O5/c7-9-8-1-3(11)5(13)6(14)4(12)2-10/h2-7,11-14H,1H2/q+1/t3-,4+,5-,6-/m1/s1

Property Name	Value
Molecular Formula	C6H12N3O5
Molecular Weight	206.08
AlogP	-2.82
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	148.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H12N3O5

Molecular Weight

206.08

AlogP

-2.82

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

148.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	20847-05-6
NORMAN SUSDAT
FDA SRS	657MVC6EQL

Resources

Reference

CAS NUMBER

20847-05-6

NORMAN SUSDAT

FDA SRS

657MVC6EQL

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

6-AZIDO-6-DEOXY-D-GLUCOSE

Structure

Physicochemical Descriptors

Cross References