EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3QSN5TRN6Q
EPA CompTox	DTXSID6065131

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3QSN5TRN6Q

EPA CompTox

DTXSID6065131


InChI Key	LBSKWFDEDNVDAU-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])S(=O)(=O)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C12H4N6O14S/c19-13(20)5-1-7(15(23)24)11(8(2-5)16(25)26)33(31,32)12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H

InChI Key

LBSKWFDEDNVDAU-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])S(=O)(=O)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H4N6O14S/c19-13(20)5-1-7(15(23)24)11(8(2-5)16(25)26)33(31,32)12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H

Property Name	Value
Molecular Formula	C12H4N6O14S1
Molecular Weight	487.95
AlogP	1.97
Hydrogen Bond Acceptor	14.0
Number of Rotational Bond	8.0
Polar Surface Area	292.98
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C12H4N6O14S1

Molecular Weight

487.95

AlogP

1.97

Hydrogen Bond Acceptor

14.0

Number of Rotational Bond

8.0

Polar Surface Area

292.98

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	10580-80-0
NORMAN SUSDAT
FDA SRS	3QSN5TRN6Q
PubChem	82740
ChemSpider	74667.0

Resources

Reference

CAS NUMBER

10580-80-0

NORMAN SUSDAT

FDA SRS

3QSN5TRN6Q

PubChem

82740

ChemSpider

74667.0

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

PICRYL SULFONE

Structure

Physicochemical Descriptors

Cross References