EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30225289

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30225289


InChI Key	AZNVEXKTXPOVCB-UHFFFAOYSA-N
Smiles	CCOCCOC(=O)CCC(C)(c1ccc(OS(=O)(=O)c2cccc3c2ccc([N+]#N)c3[O-])cc1)c1ccc(OS(=O)(=O)c2cccc3c2ccc([N+]#N)c3[O-])cc1
InChI	InChI=1S/C41H34N4O11S2/c1-3-53-24-25-54-38(46)22-23-41(2,26-10-14-28(15-11-26)55-57(49,50)36-8-4-6-32-30(36)18-20-34(44-42)39(32)47)27-12-16-29(17-13-27)56-58(51,52)37-9-5-7-33-31(37)19-21-35(45-43)40(33)48/h4-21H,3,22-25H2,1-2H3/p+2

InChI Key

AZNVEXKTXPOVCB-UHFFFAOYSA-N

Smiles

CCOCCOC(=O)CCC(C)(c1ccc(OS(=O)(=O)c2cccc3c2ccc([N+]#N)c3[O-])cc1)c1ccc(OS(=O)(=O)c2cccc3c2ccc([N+]#N)c3[O-])cc1

InChI

InChI=1S/C41H34N4O11S2/c1-3-53-24-25-54-38(46)22-23-41(2,26-10-14-28(15-11-26)55-57(49,50)36-8-4-6-32-30(36)18-20-34(44-42)39(32)47)27-12-16-29(17-13-27)56-58(51,52)37-9-5-7-33-31(37)19-21-35(45-43)40(33)48/h4-21H,3,22-25H2,1-2H3/p+2

Property Name	Value
Molecular Formula	C41H35N4O11S2
Molecular Weight	824.18
AlogP	5.33
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	15.0
Polar Surface Area	237.87
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C41H35N4O11S2

Molecular Weight

824.18

AlogP

5.33

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

15.0

Polar Surface Area

237.87

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	74276-41-8
NORMAN SUSDAT
PubChem	44149102
ChemSpider	21162998.0

Resources

Reference

CAS NUMBER

74276-41-8

NORMAN SUSDAT

PubChem

44149102

ChemSpider

21162998.0

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

EINECS 277-800-3

Structure

Physicochemical Descriptors

Cross References