EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WTS9M3PB8N
EPA CompTox	DTXSID70196146

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WTS9M3PB8N

EPA CompTox

DTXSID70196146


InChI Key	ZECBCPLUOMIFAA-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(c(I)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C6H2IN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H

InChI Key

ZECBCPLUOMIFAA-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(c(I)c(c1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C6H2IN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H

Property Name	Value
Molecular Formula	C6H2I1N3O6
Molecular Weight	338.9
AlogP	2.02
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	129.42
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C6H2I1N3O6

Molecular Weight

338.9

AlogP

2.02

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

129.42

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	4436-27-5
NORMAN SUSDAT
FDA SRS	WTS9M3PB8N
PubChem	78172
ChemSpider	70548.0

Resources

Reference

CAS NUMBER

4436-27-5

NORMAN SUSDAT

FDA SRS

WTS9M3PB8N

PubChem

78172

ChemSpider

70548.0

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-IODO-2,4,6-TRINITROBENZENE

Structure

Physicochemical Descriptors

Cross References