EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CJP3UNX7Z7
EPA CompTox	DTXSID8062818

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CJP3UNX7Z7

EPA CompTox

DTXSID8062818


InChI Key	JDFUJAMTCCQARF-UHFFFAOYSA-N
Smiles	Nc1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2

InChI Key

JDFUJAMTCCQARF-UHFFFAOYSA-N

Smiles

Nc1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2

Property Name	Value
Molecular Formula	C6H6N6O6
Molecular Weight	258.03
AlogP	0.16
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	207.48
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C6H6N6O6

Molecular Weight

258.03

AlogP

0.16

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

207.48

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	3058-38-6
NORMAN SUSDAT
FDA SRS	CJP3UNX7Z7
PubChem	18286
ChemSpider	17272.0

Resources

Reference

CAS NUMBER

3058-38-6

NORMAN SUSDAT

FDA SRS

CJP3UNX7Z7

PubChem

18286

ChemSpider

17272.0

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

1,3,5-BENZENETRIAMINE, 2,4,6-TRINITRO-

Structure

Physicochemical Descriptors

Cross References