EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0067630

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0067630


InChI Key	LQTWAYRVPSCETI-UHFFFAOYSA-L
Smiles	N#[N+]C1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-].N#[N+]C1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-].O=S(=O)([O-])[O-]
InChI	InChI=1/2C6H3N4O4.H2O4S/c27-8-5-2-1-4(9(11)12)3-6(5)10(13)14;1-5(2,3)4/h21-3H;(H2,1,2,3,4)/q2*+1;/p-2

InChI Key

LQTWAYRVPSCETI-UHFFFAOYSA-L

Smiles

N#[N+]C1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-].N#[N+]C1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-].O=S(=O)([O-])[O-]

InChI

InChI=1/2C6H3N4O4.H2O4S/c2*7-8-5-2-1-4(9(11)12)3-6(5)10(13)14;1-5(2,3)4/h2*1-3H;(H2,1,2,3,4)/q2*+1;/p-2

Property Name	Value
Molecular Formula	C6H5N4O4
Molecular Weight	485.98
AlogP	2.64
Hydrogen Bond Acceptor	14.0
Number of Rotational Bond	4.0
Polar Surface Area	309.12
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C6H5N4O4

Molecular Weight

485.98

AlogP

2.64

Hydrogen Bond Acceptor

14.0

Number of Rotational Bond

4.0

Polar Surface Area

309.12

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	31506-87-3
NORMAN SUSDAT
PubChem	169309

Resources

Reference

CAS NUMBER

31506-87-3

NORMAN SUSDAT

PubChem

169309

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...

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Last update: Monday, 3 November 2025

2,4-DINITROBENZENEDIAZONIUM SULPHATE (2:1)

Structure

Physicochemical Descriptors

Cross References