EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2H75703R1X
EPA CompTox	DTXSID6021406

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2H75703R1X

EPA CompTox

DTXSID6021406


InChI Key	UATJOMSPNYCXIX-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
InChI	InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

InChI Key

UATJOMSPNYCXIX-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

Property Name	Value
Molecular Formula	C6H3N3O6
Molecular Weight	213.0
AlogP	1.41
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	129.42
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C6H3N3O6

Molecular Weight

213.0

AlogP

1.41

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

129.42

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	99-35-4
NORMAN SUSDAT
FDA SRS	2H75703R1X
PubChem	7434
ChemSpider	13873689.0

Resources

Reference

CAS NUMBER

99-35-4

NORMAN SUSDAT

FDA SRS

2H75703R1X

PubChem

7434

ChemSpider

13873689.0

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-TRINITROBENZENE

Structure

Physicochemical Descriptors

Cross References