EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F6HME325R3
EPA CompTox	DTXSID7067586

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F6HME325R3

EPA CompTox

DTXSID7067586


InChI Key	RVUFIAZZLHJNJS-UHFFFAOYSA-N
Smiles	[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Oc2cc(OS(=O)(=O)c3cccc4c3C=CC(=[N+]=[N-])C4=O)c(cc2)C(=O)c2ccccc2)C1=O
InChI	InChI=1S/C33H18N4O9S2/c34-36-26-16-14-21-23(32(26)39)8-4-10-29(21)47(41,42)45-20-12-13-25(31(38)19-6-2-1-3-7-19)28(18-20)46-48(43,44)30-11-5-9-24-22(30)15-17-27(37-35)33(24)40/h1-18H

InChI Key

RVUFIAZZLHJNJS-UHFFFAOYSA-N

Smiles

[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Oc2cc(OS(=O)(=O)c3cccc4c3C=CC(=[N+]=[N-])C4=O)c(cc2)C(=O)c2ccccc2)C1=O

InChI

InChI=1S/C33H18N4O9S2/c34-36-26-16-14-21-23(32(26)39)8-4-10-29(21)47(41,42)45-20-12-13-25(31(38)19-6-2-1-3-7-19)28(18-20)46-48(43,44)30-11-5-9-24-22(30)15-17-27(37-35)33(24)40/h1-18H

Property Name	Value
Molecular Formula	C33H18N4O9S2
Molecular Weight	678.05
AlogP	4.21
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	8.0
Polar Surface Area	210.75
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C33H18N4O9S2

Molecular Weight

678.05

AlogP

4.21

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

8.0

Polar Surface Area

210.75

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	31001-73-7
NORMAN SUSDAT
FDA SRS	F6HME325R3
PubChem	169229
ChemSpider	148012.0

Resources

Reference

CAS NUMBER

31001-73-7

NORMAN SUSDAT

FDA SRS

F6HME325R3

PubChem

169229

ChemSpider

148012.0

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-, 4-BENZOYL-1,3-PHENYLENE ESTER

Structure

Physicochemical Descriptors

Cross References