EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00917407

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00917407


InChI Key	ZELMCNGBZNDREZ-UHFFFAOYSA-N
Smiles	O=C(C=C)NC(CCCCCCCCCCCCCCCCC)S(=O)(=O)O
InChI	InChI=1/C21H41NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27(24,25)26)22-20(23)4-2/h4,21H,2-3,5-19H2,1H3,(H,22,23)(H,24,25,26)

InChI Key

ZELMCNGBZNDREZ-UHFFFAOYSA-N

Smiles

O=C(C=C)NC(CCCCCCCCCCCCCCCCC)S(=O)(=O)O

InChI

InChI=1/C21H41NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27(24,25)26)22-20(23)4-2/h4,21H,2-3,5-19H2,1H3,(H,22,23)(H,24,25,26)

Property Name	Value
Molecular Formula	C21H41NO4S
Molecular Weight	403.28
AlogP	6.6
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	86.96
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H41NO4S

Molecular Weight

403.28

AlogP

6.6

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

86.96

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	93858-81-2
NORMAN SUSDAT
PubChem	3022710

Resources

Reference

CAS NUMBER

93858-81-2

NORMAN SUSDAT

PubChem

3022710

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...

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

Last update: Monday, 3 November 2025

[(1-OXOALLYL)AMINO]OCTADECANESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References