EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	WVRFNJXNBZHDGZ-UHFFFAOYSA-N
Smiles	Oc1ccc(c(O)c1O)C(=O)c2ccc(O[S](=O)(=O)c3cccc4C(=O)C(=CCc34)N=NN=N)cc2
InChI	InChI=1S/C23H16N4O8S/c24-26-27-25-17-10-8-14-15(21(17)30)2-1-3-19(14)36(33,34)35-13-6-4-12(5-7-13)20(29)16-9-11-18(28)23(32)22(16)31/h1-7,9-11,24,28,31-32H,8H2

InChI Key

WVRFNJXNBZHDGZ-UHFFFAOYSA-N

Smiles

Oc1ccc(c(O)c1O)C(=O)c2ccc(O[S](=O)(=O)c3cccc4C(=O)C(=CCc34)N=NN=N)cc2

InChI

InChI=1S/C23H16N4O8S/c24-26-27-25-17-10-8-14-15(21(17)30)2-1-3-19(14)36(33,34)35-13-6-4-12(5-7-13)20(29)16-9-11-18(28)23(32)22(16)31/h1-7,9-11,24,28,31-32H,8H2

Property Name	Value
Molecular Formula	C23H16N4O8S1
Molecular Weight	508.07
AlogP	3.82
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	199.13
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C23H16N4O8S1

Molecular Weight

508.07

AlogP

3.82

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

199.13

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	68510-93-0
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

68510-93-0

NORMAN SUSDAT

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

1-NAPHTHALENESULFONIC ACID, 6-DIAZO-5,6-DIHYDRO-5-OXO-, ESTER WITH PHENYL(2,3,4-TRIHYDROXYPHENYL)METHANONE

Structure

Physicochemical Descriptors

Cross References