EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4072817

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4072817


InChI Key	ZPLLAXXNFHOLCF-UHFFFAOYSA-N
Smiles	Oc1c(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c(O)c(cc1)C(=O)c1ccccc1
InChI	InChI=1S/C23H14N2O7S/c24-25-17-11-9-14-15(21(17)28)7-4-8-19(14)33(30,31)32-23-18(26)12-10-16(22(23)29)20(27)13-5-2-1-3-6-13/h1-12,26,29H

InChI Key

ZPLLAXXNFHOLCF-UHFFFAOYSA-N

Smiles

Oc1c(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c(O)c(cc1)C(=O)c1ccccc1

InChI

InChI=1S/C23H14N2O7S/c24-25-17-11-9-14-15(21(17)28)7-4-8-19(14)33(30,31)32-23-18(26)12-10-16(22(23)29)20(27)13-5-2-1-3-6-13/h1-12,26,29H

Property Name	Value
Molecular Formula	C23H14N2O7S1
Molecular Weight	462.05
AlogP	2.98
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	154.37
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C23H14N2O7S1

Molecular Weight

462.05

AlogP

2.98

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

154.37

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	75578-78-8
NORMAN SUSDAT
ChemSpider	151398.0

Resources

Reference

CAS NUMBER

75578-78-8

NORMAN SUSDAT

ChemSpider

151398.0

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...

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

Last update: Monday, 3 November 2025

1-NAPHTHALENESULFONIC ACID, 6-DIAZO-5,6-DIHYDRO-5-OXO-, 3-BENZOYL-2,6-DIHYDROXYPHENYL ESTER

Structure

Physicochemical Descriptors

Cross References