EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	176KKP31OZ
EPA CompTox	DTXSID2050035

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

176KKP31OZ

EPA CompTox

DTXSID2050035


InChI Key	DDGPBVIAYDDWDH-UHFFFAOYSA-O
Smiles	CCCCCCCCCCCC[N+](C)(C)CC(O)C[S]([O-])(=O)=O
InChI	InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3

InChI Key

DDGPBVIAYDDWDH-UHFFFAOYSA-O

Smiles

CCCCCCCCCCCC[N+](C)(C)CC(O)C[S]([O-])(=O)=O

InChI

InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3

Property Name	Value
Molecular Formula	C17H38N1O4S1
Molecular Weight	351.24
AlogP	2.89
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	77.43
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H38N1O4S1

Molecular Weight

351.24

AlogP

2.89

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

77.43

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	13197-76-7
NORMAN SUSDAT
FDA SRS	176KKP31OZ
PubChem	101977025
ChemSpider	102532.0

Resources

Reference

CAS NUMBER

13197-76-7

NORMAN SUSDAT

FDA SRS

176KKP31OZ

PubChem

101977025

ChemSpider

102532.0

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

LAURYL HYDROXYSULTAINE

Structure

Physicochemical Descriptors

Cross References