EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	46Z36VJE7H

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

46Z36VJE7H


InChI Key	GLIRXHQYWRYQDV-UHFFFAOYSA-N
Smiles	CC(C)NCCN(C(C)C)[S](=O)(=O)c1ccc(N[S](C)(=O)=O)cc1
InChI	InChI=1S/C15H27N3O4S2/c1-12(2)16-10-11-18(13(3)4)24(21,22)15-8-6-14(7-9-15)17-23(5,19)20/h6-9,12-13,16-17H,10-11H2,1-5H3

InChI Key

GLIRXHQYWRYQDV-UHFFFAOYSA-N

Smiles

CC(C)NCCN(C(C)C)[S](=O)(=O)c1ccc(N[S](C)(=O)=O)cc1

InChI

InChI=1S/C15H27N3O4S2/c1-12(2)16-10-11-18(13(3)4)24(21,22)15-8-6-14(7-9-15)17-23(5,19)20/h6-9,12-13,16-17H,10-11H2,1-5H3

Property Name	Value
Molecular Formula	C15H27N3O4S2
Molecular Weight	377.14
AlogP	1.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	95.58
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H27N3O4S2

Molecular Weight

377.14

AlogP

1.46

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

95.58

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	120688-08-6
NORMAN SUSDAT
FDA SRS	46Z36VJE7H

Resources

Reference

CAS NUMBER

120688-08-6

NORMAN SUSDAT

FDA SRS

46Z36VJE7H

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

RISOTILIDE

Structure

Physicochemical Descriptors

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