EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5069093

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5069093


InChI Key	JWBAKTMKKFYQDB-UHFFFAOYSA-N
Smiles	Nc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C18H17N3O12S4/c19-17-16(36(27,28)29)10-11-9-14(35(24,25)26)5-6-15(11)18(17)21-20-12-1-3-13(4-2-12)34(22,23)8-7-33-37(30,31)32/h1-6,9-10H,7-8,19H2,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b21-20+

InChI Key

JWBAKTMKKFYQDB-UHFFFAOYSA-N

Smiles

Nc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C18H17N3O12S4/c19-17-16(36(27,28)29)10-11-9-14(35(24,25)26)5-6-15(11)18(17)21-20-12-1-3-13(4-2-12)34(22,23)8-7-33-37(30,31)32/h1-6,9-10H,7-8,19H2,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b21-20+

Property Name	Value
Molecular Formula	C18H17N3O12S4
Molecular Weight	594.97
AlogP	1.92
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	257.22
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C18H17N3O12S4

Molecular Weight

594.97

AlogP

1.92

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

257.22

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	56317-51-2
NORMAN SUSDAT
PubChem	91801
ChemSpider	82897.0

Resources

Reference

CAS NUMBER

56317-51-2

NORMAN SUSDAT

PubChem

91801

ChemSpider

82897.0

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...

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Last update: Monday, 3 November 2025

2,7-NAPHTHALENEDISULFONIC ACID, 3-AMINO-4-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AZO]-

Structure

Physicochemical Descriptors

Cross References