EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z540ZT2MI6

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z540ZT2MI6


InChI Key	RTLJQOLVPIGICL-UHFFFAOYSA-N
Smiles	CC(C)(C)NCC(O)c1ccc(O)c(C[S](C)(=O)=O)c1
InChI	InChI=1S/C14H23NO4S/c1-14(2,3)15-8-13(17)10-5-6-12(16)11(7-10)9-20(4,18)19/h5-7,13,15-17H,8-9H2,1-4H3

InChI Key

RTLJQOLVPIGICL-UHFFFAOYSA-N

Smiles

CC(C)(C)NCC(O)c1ccc(O)c(C[S](C)(=O)=O)c1

InChI

InChI=1S/C14H23NO4S/c1-14(2,3)15-8-13(17)10-5-6-12(16)11(7-10)9-20(4,18)19/h5-7,13,15-17H,8-9H2,1-4H3

Property Name	Value
Molecular Formula	C14H23N1O4S1
Molecular Weight	301.13
AlogP	1.36
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	86.63
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H23N1O4S1

Molecular Weight

301.13

AlogP

1.36

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

86.63

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	42461-79-0
NORMAN SUSDAT
FDA SRS	Z540ZT2MI6

Resources

Reference

CAS NUMBER

42461-79-0

NORMAN SUSDAT

FDA SRS

Z540ZT2MI6

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

SULFONTEROL

Structure

Physicochemical Descriptors

Cross References