EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RKL5EUM959
EPA CompTox	DTXSID30212558

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RKL5EUM959

EPA CompTox

DTXSID30212558


InChI Key	GGGVOOMKPJYWDF-UHFFFAOYSA-N
Smiles	Cc1c(c(C)c(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C8H7N3O6/c1-4-6(9(12)13)3-7(10(14)15)5(2)8(4)11(16)17/h3H,1-2H3

InChI Key

GGGVOOMKPJYWDF-UHFFFAOYSA-N

Smiles

Cc1c(c(C)c(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C8H7N3O6/c1-4-6(9(12)13)3-7(10(14)15)5(2)8(4)11(16)17/h3H,1-2H3

Property Name	Value
Molecular Formula	C8H7N3O6
Molecular Weight	241.03
AlogP	2.03
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	129.42
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C8H7N3O6

Molecular Weight

241.03

AlogP

2.03

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

129.42

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	632-92-8
NORMAN SUSDAT
FDA SRS	RKL5EUM959
PubChem	69442
ChemSpider	62650.0

Resources

Reference

CAS NUMBER

632-92-8

NORMAN SUSDAT

FDA SRS

RKL5EUM959

PubChem

69442

ChemSpider

62650.0

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

2,4,6-TRINITRO-M-XYLENE

Structure

Physicochemical Descriptors

Cross References