EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V9GJ9A8BLQ
EPA CompTox	DTXSID9061833

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V9GJ9A8BLQ

EPA CompTox

DTXSID9061833


InChI Key	FZAZPMLWYUKRAE-UHFFFAOYSA-N
Smiles	Nc1c(c(N)c(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C6H5N5O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,7-8H2

InChI Key

FZAZPMLWYUKRAE-UHFFFAOYSA-N

Smiles

Nc1c(c(N)c(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C6H5N5O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,7-8H2

Property Name	Value
Molecular Formula	C6H5N5O6
Molecular Weight	243.02
AlogP	0.58
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	181.46
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C6H5N5O6

Molecular Weight

243.02

AlogP

0.58

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

181.46

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1630-08-6
NORMAN SUSDAT
FDA SRS	V9GJ9A8BLQ
PubChem	15396
ChemSpider	14655.0

Resources

Reference

CAS NUMBER

1630-08-6

NORMAN SUSDAT

FDA SRS

V9GJ9A8BLQ

PubChem

15396

ChemSpider

14655.0

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

1,3-BENZENEDIAMINE, 2,4,6-TRINITRO-

Structure

Physicochemical Descriptors

Cross References