EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10237542

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10237542


InChI Key	CSQXGPMRNVVHDI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOc1ccc(cc1)S(=O)(=O)Nc1cc(NS(=O)(=O)c2ccc(OCCCCCCCCCCCC)cc2)c(O)cc1
InChI	InChI=1S/C42H64N2O7S2/c1-3-5-7-9-11-13-15-17-19-21-33-50-37-24-28-39(29-25-37)52(46,47)43-36-23-32-42(45)41(35-36)44-53(48,49)40-30-26-38(27-31-40)51-34-22-20-18-16-14-12-10-8-6-4-2/h23-32,35,43-45H,3-22,33-34H2,1-2H3

InChI Key

CSQXGPMRNVVHDI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOc1ccc(cc1)S(=O)(=O)Nc1cc(NS(=O)(=O)c2ccc(OCCCCCCCCCCCC)cc2)c(O)cc1

InChI

InChI=1S/C42H64N2O7S2/c1-3-5-7-9-11-13-15-17-19-21-33-50-37-24-28-39(29-25-37)52(46,47)43-36-23-32-42(45)41(35-36)44-53(48,49)40-30-26-38(27-31-40)51-34-22-20-18-16-14-12-10-8-6-4-2/h23-32,35,43-45H,3-22,33-34H2,1-2H3

Property Name	Value
Molecular Formula	C42H64N2O7S2
Molecular Weight	772.42
AlogP	11.59
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	30.0
Polar Surface Area	131.03
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C42H64N2O7S2

Molecular Weight

772.42

AlogP

11.59

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

30.0

Polar Surface Area

131.03

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	89131-33-9
NORMAN SUSDAT
PubChem	3086291
ChemSpider	2342952.0

Resources

Reference

CAS NUMBER

89131-33-9

NORMAN SUSDAT

PubChem

3086291

ChemSpider

2342952.0

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

N,N'-(4-HYDROXY-1,3-PHENYLENE)BIS(4-(DODECYLOXY)BENZENESULPHONAMIDE)

Structure

Physicochemical Descriptors

Cross References