EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	63309FUU2Q
EPA CompTox	DTXSID0041646

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

63309FUU2Q

EPA CompTox

DTXSID0041646


InChI Key	QDTMJKXRTWLGGY-UHFFFAOYSA-N
Smiles	[Na+].CC1=NN(C(=O)C1N=Nc2ccccc2)c3cc(ccc3Cl)[S]([O-])(=O)=O;CCCCCCCCNCCCCCCCC.CC1=NN(C(=O)C1N=Nc2ccccc2)c3cc(ccc3Cl)[S](O)(=O)=O
InChI	InChI=1S/C16H13ClN4O4S/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17/h2-9,15H,1H3,(H,23,24,25)

InChI Key

QDTMJKXRTWLGGY-UHFFFAOYSA-N

Smiles

[Na+].CC1=NN(C(=O)C1N=Nc2ccccc2)c3cc(ccc3Cl)[S]([O-])(=O)=O;CCCCCCCCNCCCCCCCC.CC1=NN(C(=O)C1N=Nc2ccccc2)c3cc(ccc3Cl)[S](O)(=O)=O

InChI

InChI=1S/C16H13ClN4O4S/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17/h2-9,15H,1H3,(H,23,24,25)

Property Name	Value
Molecular Formula	C16H13Cl1N4O4S1
Molecular Weight	392.03
AlogP	3.46
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	111.76
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H13Cl1N4O4S1

Molecular Weight

392.03

AlogP

3.46

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

111.76

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	6359-90-6
NORMAN SUSDAT
FDA SRS	63309FUU2Q

Resources

Reference

CAS NUMBER

6359-90-6

NORMAN SUSDAT

FDA SRS

63309FUU2Q

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 YELLOW 34, MONOSODIUM SALT

Structure

Physicochemical Descriptors

Cross References