EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XX9Q8ED8TT
EPA CompTox	DTXSID9071713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XX9Q8ED8TT

EPA CompTox

DTXSID9071713


InChI Key	MBDNFKYTGJTTQI-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(c(NNc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C12H6N8O12/c21-15(22)5-1-7(17(25)26)11(8(2-5)18(27)28)13-14-12-9(19(29)30)3-6(16(23)24)4-10(12)20(31)32/h1-4,13-14H

InChI Key

MBDNFKYTGJTTQI-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(c(NNc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H6N8O12/c21-15(22)5-1-7(17(25)26)11(8(2-5)18(27)28)13-14-12-9(19(29)30)3-6(16(23)24)4-10(12)20(31)32/h1-4,13-14H

Property Name	Value
Molecular Formula	C12H6N8O12
Molecular Weight	454.01
AlogP	2.57
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	282.9
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C12H6N8O12

Molecular Weight

454.01

AlogP

2.57

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

282.9

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	68683-32-9
NORMAN SUSDAT
FDA SRS	XX9Q8ED8TT
PubChem	3844776
ChemSpider	3070198.0

Resources

Reference

CAS NUMBER

68683-32-9

NORMAN SUSDAT

FDA SRS

XX9Q8ED8TT

PubChem

3844776

ChemSpider

3070198.0

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, 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

HYDRAZINE, 1,2-BIS(2,4,6-TRINITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References