EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I0559FK639
EPA CompTox	DTXSID4041367

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I0559FK639

EPA CompTox

DTXSID4041367


InChI Key	XQDQRCRASHAZBA-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(c(SC#N)cc1)[N+](=O)[O-]
InChI	InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H

InChI Key

XQDQRCRASHAZBA-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(c(SC#N)cc1)[N+](=O)[O-]

InChI

InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H

Property Name	Value
Molecular Formula	C7H3N3O4S1
Molecular Weight	224.98
AlogP	2.08
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	110.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H3N3O4S1

Molecular Weight

224.98

AlogP

2.08

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

110.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1594-56-5
NORMAN SUSDAT
FDA SRS	I0559FK639
PubChem	15325
ChemSpider	14588.0

Resources

Reference

CAS NUMBER

1594-56-5

NORMAN SUSDAT

FDA SRS

I0559FK639

PubChem

15325

ChemSpider

14588.0

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-DINITROPHENYL THIOCYANATE

Structure

Physicochemical Descriptors

Cross References