EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	IYPGVIQTKUUMCD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCc1[nH]c2cccc(c2n1)[S](O)(=O)=O;[Na+].CCCCCCCCCCCCCCCCCc1[nH]c2cccc(c2n1)[S]([O-])(=O)=O
InChI	InChI=1S/C24H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25-21-18-17-19-22(24(21)26-23)30(27,28)29/h17-19H,2-16,20H2,1H3,(H,25,26)(H,27,28,29)

InChI Key

IYPGVIQTKUUMCD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCc1[nH]c2cccc(c2n1)[S](O)(=O)=O;[Na+].CCCCCCCCCCCCCCCCCc1[nH]c2cccc(c2n1)[S]([O-])(=O)=O

InChI

InChI=1S/C24H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25-21-18-17-19-22(24(21)26-23)30(27,28)29/h17-19H,2-16,20H2,1H3,(H,25,26)(H,27,28,29)

Property Name	Value
Molecular Formula	C24H40N2O3S1
Molecular Weight	436.28
AlogP	7.22
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	83.05
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H40N2O3S1

Molecular Weight

436.28

AlogP

7.22

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

83.05

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	68228-08-0
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

68228-08-0

NORMAN SUSDAT

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-HEPTADECYL-1H-BENZIMIDAZOLESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References