EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	831OW15P3U
EPA CompTox	DTXSID40947925

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

831OW15P3U

EPA CompTox

DTXSID40947925


InChI Key	HAISNUCKWZSOLF-UHFFFAOYSA-L
Smiles	[Sr++].CC1=NN(C(=O)C1N=NC1=CC=CC=C1C([O-])=O)C1=CC(=CC=C1)S([O-])(=O)=O
InChI	InChI=1S/C17H14N4O6S.Sr/c1-10-15(19-18-14-8-3-2-7-13(14)17(23)24)16(22)21(20-10)11-5-4-6-12(9-11)28(25,26)27;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2

InChI Key

HAISNUCKWZSOLF-UHFFFAOYSA-L

Smiles

[Sr++].CC1=NN(C(=O)C1N=NC1=CC=CC=C1C([O-])=O)C1=CC(=CC=C1)S([O-])(=O)=O

InChI

InChI=1S/C17H14N4O6S.Sr/c1-10-15(19-18-14-8-3-2-7-13(14)17(23)24)16(22)21(20-10)11-5-4-6-12(9-11)28(25,26)27;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2

Property Name	Value
Molecular Formula	C17H12N4O6SSr
Molecular Weight	487.95
AlogP	0.45
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	5.0
Polar Surface Area	154.72
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C17H12N4O6SSr

Molecular Weight

487.95

AlogP

0.45

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

5.0

Polar Surface Area

154.72

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	250640-73-4
NORMAN SUSDAT
FDA SRS	831OW15P3U
PubChem	13007014

Resources

Reference

CAS NUMBER

250640-73-4

NORMAN SUSDAT

FDA SRS

831OW15P3U

PubChem

13007014

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

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Structure

Physicochemical Descriptors

Cross References