EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70161910

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70161910


InChI Key	HOFCJTOUEGMYBT-SLPGGIOYSA-N
Smiles	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[N+](=O)[O-]
InChI	InChI=1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2/t3-,4+,5+,6+/m0/s1

InChI Key

HOFCJTOUEGMYBT-SLPGGIOYSA-N

Smiles

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

InChI

InChI=1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2/t3-,4+,5+,6+/m0/s1

Property Name	Value
Molecular Formula	C6H13N1O7
Molecular Weight	211.07
AlogP	-3.3
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	144.29
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H13N1O7

Molecular Weight

211.07

AlogP

-3.3

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

144.29

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	14199-88-3
NORMAN SUSDAT
PubChem	103026
ChemSpider	93078.0

Resources

Reference

CAS NUMBER

14199-88-3

NORMAN SUSDAT

PubChem

103026

ChemSpider

93078.0

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

1-DEOXY-1-NITRO-D-GLUCITOL

Structure

Physicochemical Descriptors

Cross References