EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	8796B4I6HE
EPA CompTox	DTXSID7041708

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

8796B4I6HE

EPA CompTox

DTXSID7041708


InChI Key	GQMZKIPSOYKZFR-VJDDLIIDSA-N
Smiles	[Na+].Cc1ccc(NN=C2C(=O)C=CC(=N/Nc3ccc(cc3)[S]([O-])(=O)=O)/C2=O)c(C)c1
InChI	InChI=1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,21-22H,1-2H3,(H,27,28,29);/q;+1/p-1/b23-17-,24-19+;

InChI Key

GQMZKIPSOYKZFR-VJDDLIIDSA-N

Smiles

[Na+].Cc1ccc(NN=C2C(=O)C=CC(=N/Nc3ccc(cc3)[S]([O-])(=O)=O)/C2=O)c(C)c1

InChI

InChI=1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,21-22H,1-2H3,(H,27,28,29);/q;+1/p-1/b23-17-,24-19+;

Property Name	Value
Molecular Formula	C20H18N4O5S1
Molecular Weight	448.08
AlogP	-2.34
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	140.12
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H18N4O5S1

Molecular Weight

448.08

AlogP

-2.34

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

140.12

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	1320-07-6
NORMAN SUSDAT
FDA SRS	8796B4I6HE
PubChem	6913008
ChemSpider	5289247.0

Resources

Reference

CAS NUMBER

1320-07-6

NORMAN SUSDAT

FDA SRS

8796B4I6HE

PubChem

6913008

ChemSpider

5289247.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

C.I. ACID ORANGE 24, MONOSODIUM SALT

Structure

Physicochemical Descriptors

Cross References