EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50561075

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50561075


InChI Key	LPDJCYFKKSLKRO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI	InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)

InChI Key

LPDJCYFKKSLKRO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)

Property Name	Value
Molecular Formula	C18H37N1O4S1
Molecular Weight	363.24
AlogP	5.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	86.96
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H37N1O4S1

Molecular Weight

363.24

AlogP

5.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

86.96

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	83982-06-3
NORMAN SUSDAT
PubChem	14504290
ChemSpider	14435932.0

Resources

Reference

CAS NUMBER

83982-06-3

NORMAN SUSDAT

PubChem

14504290

ChemSpider

14435932.0

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...

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

Last update: Monday, 3 November 2025

2-(HEXADECANOYLAMINO)ETHANE-1-SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References