EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8065406

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8065406


InChI Key	ZZDLYKYIGJOAOW-UHFFFAOYSA-N
Smiles	Nc1cc(cc2C=C(C(=NNc3cc(ccc3O)[N+]([O-])=O)C(=O)c12)S(O)(=O)=O)S(O)(=O)=O
InChI	InChI=1S/C16H12N4O10S2/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-5-8(20(23)24)1-2-12(11)21/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30)

InChI Key

ZZDLYKYIGJOAOW-UHFFFAOYSA-N

Smiles

Nc1cc(cc2C=C(C(=NNc3cc(ccc3O)[N+]([O-])=O)C(=O)c12)S(O)(=O)=O)S(O)(=O)=O

InChI

InChI=1S/C16H12N4O10S2/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-5-8(20(23)24)1-2-12(11)21/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30)

Property Name	Value
Molecular Formula	C16H12N4O10S2
Molecular Weight	484.0
AlogP	2.65
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	243.08
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C16H12N4O10S2

Molecular Weight

484.0

AlogP

2.65

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

243.08

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	13301-33-2
NORMAN SUSDAT
PubChem	9575979
ChemSpider	7850430.0

Resources

Reference

CAS NUMBER

13301-33-2

NORMAN SUSDAT

PubChem

9575979

ChemSpider

7850430.0

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, 5-AMINO-4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]-

Structure

Physicochemical Descriptors

Cross References