EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	6X5F91P2VJ
EPA CompTox	DTXSID20958993

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

6X5F91P2VJ

EPA CompTox

DTXSID20958993


InChI Key	YHFOLWDIFQVELV-UHFFFAOYSA-L
Smiles	[Sr++].COC1=CC(=C(NN=C2C(=O)C=CC3=CC(=CC=C23)S([O-])(=O)=O)C=C1)S([O-])(=O)=O
InChI	InChI=1S/C17H14N2O8S2.Sr/c1-27-11-3-6-14(16(9-11)29(24,25)26)18-19-17-13-5-4-12(28(21,22)23)8-10(13)2-7-15(17)20;/h2-9,18H,1H3,(H,21,22,23)(H,24,25,26);/q;+2/p-2

InChI Key

YHFOLWDIFQVELV-UHFFFAOYSA-L

Smiles

[Sr++].COC1=CC(=C(NN=C2C(=O)C=CC3=CC(=CC=C23)S([O-])(=O)=O)C=C1)S([O-])(=O)=O

InChI

InChI=1S/C17H14N2O8S2.Sr/c1-27-11-3-6-14(16(9-11)29(24,25)26)18-19-17-13-5-4-12(28(21,22)23)8-10(13)2-7-15(17)20;/h2-9,18H,1H3,(H,21,22,23)(H,24,25,26);/q;+2/p-2

Property Name	Value
Molecular Formula	C17H12N2O8S2Sr
Molecular Weight	523.91
AlogP	0.53
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	165.09
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C17H12N2O8S2Sr

Molecular Weight

523.91

AlogP

0.53

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

165.09

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	380304-86-9
NORMAN SUSDAT
FDA SRS	6X5F91P2VJ
PubChem	135565872

Resources

Reference

CAS NUMBER

380304-86-9

NORMAN SUSDAT

FDA SRS

6X5F91P2VJ

PubChem

135565872

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

C.I. PIGMENT VIOLET 52

Structure

Physicochemical Descriptors

Cross References