EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6072710

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6072710


InChI Key	HLAAGTOTKUVPJQ-UHFFFAOYSA-N
Smiles	CCOC(=O)c1cc(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c1
InChI	InChI=1S/C39H22N6O14S3/c1-2-56-39(49)20-18-30(57-60(50,51)32-9-3-6-24-21(32)12-15-27(43-40)35(24)46)38(59-62(54,55)34-11-5-8-26-23(34)14-17-29(45-42)37(26)48)31(19-20)58-61(52,53)33-10-4-7-25-22(33)13-16-28(44-41)36(25)47/h3-19H,2H2,1H3

InChI Key

HLAAGTOTKUVPJQ-UHFFFAOYSA-N

Smiles

CCOC(=O)c1cc(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c(OS(=O)(=O)c2c3C=CC(=[N+]=[N-])C(=O)c3ccc2)c1

InChI

InChI=1S/C39H22N6O14S3/c1-2-56-39(49)20-18-30(57-60(50,51)32-9-3-6-24-21(32)12-15-27(43-40)35(24)46)38(59-62(54,55)34-11-5-8-26-23(34)14-17-29(45-42)37(26)48)31(19-20)58-61(52,53)33-10-4-7-25-22(33)13-16-28(44-41)36(25)47/h3-19H,2H2,1H3

Property Name	Value
Molecular Formula	C39H22N6O14S3
Molecular Weight	894.04
AlogP	3.81
Hydrogen Bond Acceptor	14.0
Number of Rotational Bond	11.0
Polar Surface Area	316.82
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C39H22N6O14S3

Molecular Weight

894.04

AlogP

3.81

Hydrogen Bond Acceptor

14.0

Number of Rotational Bond

11.0

Polar Surface Area

316.82

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	73003-81-3
NORMAN SUSDAT
PubChem	175376
ChemSpider	152826.0

Resources

Reference

CAS NUMBER

73003-81-3

NORMAN SUSDAT

PubChem

175376

ChemSpider

152826.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BENZOIC ACID, 3,4,5-TRIS[[(6-DIAZO-5,6-DIHYDRO-5-OXO-1-NAPHTHALENYL)SULFONYL]OXY]-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References