EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99AU28W1G9
EPA CompTox	DTXSID8065953

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99AU28W1G9

EPA CompTox

DTXSID8065953


InChI Key	DGMJZELBSFOPHH-KVTDHHQDSA-N
Smiles	O=[N+]([O-])OCC(O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])CO[N+](=O)[O-]
InChI	InChI=1/C6H8N6O18/c13-7(14)25-1-3(27-9(17)18)5(29-11(21)22)6(30-12(23)24)4(28-10(19)20)2-26-8(15)16/h3-6H,1-2H2

InChI Key

DGMJZELBSFOPHH-KVTDHHQDSA-N

Smiles

O=[N+]([O-])OCC(O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])CO[N+](=O)[O-]

InChI

InChI=1/C6H8N6O18/c13-7(14)25-1-3(27-9(17)18)5(29-11(21)22)6(30-12(23)24)4(28-10(19)20)2-26-8(15)16/h3-6H,1-2H2

Property Name	Value
Molecular Formula	C6H14N6O18
Molecular Weight	451.99
AlogP	-2.29
Hydrogen Bond Acceptor	18.0
Number of Rotational Bond	17.0
Polar Surface Area	314.22
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C6H14N6O18

Molecular Weight

451.99

AlogP

-2.29

Hydrogen Bond Acceptor

18.0

Number of Rotational Bond

17.0

Polar Surface Area

314.22

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	15825-70-4
NORMAN SUSDAT
FDA SRS	99AU28W1G9
PubChem	61818

Resources

Reference

CAS NUMBER

15825-70-4

NORMAN SUSDAT

FDA SRS

99AU28W1G9

PubChem

61818

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

MANNITOL HEXANITRATE

Structure

Physicochemical Descriptors

Cross References