EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	KTKOWADNISOOEN-UHFFFAOYSA-N
Smiles	CCCCCCCCC(CCCCCC)COc1ccc(cc1)S(=O)(=O)C(CC)C(Cl)=O
InChI	InChI=1S/C26H43ClO4S/c1-4-7-9-11-12-14-16-22(15-13-10-8-5-2)21-31-23-17-19-24(20-18-23)32(29,30)25(6-3)26(27)28/h17-20,22,25H,4-16,21H2,1-3H3

InChI Key

KTKOWADNISOOEN-UHFFFAOYSA-N

Smiles

CCCCCCCCC(CCCCCC)COc1ccc(cc1)S(=O)(=O)C(CC)C(Cl)=O

InChI

InChI=1S/C26H43ClO4S/c1-4-7-9-11-12-14-16-22(15-13-10-8-5-2)21-31-23-17-19-24(20-18-23)32(29,30)25(6-3)26(27)28/h17-20,22,25H,4-16,21H2,1-3H3

Property Name	Value
Molecular Formula	C26H43Cl1O4S1
Molecular Weight	486.26
AlogP	7.72
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	19.0
Polar Surface Area	60.44
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H43Cl1O4S1

Molecular Weight

486.26

AlogP

7.72

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

19.0

Polar Surface Area

60.44

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	325855-89-8
NORMAN SUSDAT
ChemSpider	29272452.0

Resources

Reference

CAS NUMBER

325855-89-8

NORMAN SUSDAT

ChemSpider

29272452.0

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...

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Last update: Monday, 3 November 2025

2-({4-[(2-HEXYLDECYL)OXY]PHENYL}SULFONYL)BUTANOYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References