EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BB17WGM686
EPA CompTox	DTXSID0023666

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BB17WGM686

EPA CompTox

DTXSID0023666


InChI Key	HTJXMOGUGMSZOG-UHFFFAOYSA-N
Smiles	[Cl-].OCCN1CCN(CC1)C(=O)CN1C2C=C(Cl)C=CC2SC1=O.[H+]
InChI	InChI=1S/C15H20ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,12-13,20H,3-8,10H2/t12-,13+/m0/s1

InChI Key

HTJXMOGUGMSZOG-UHFFFAOYSA-N

Smiles

[Cl-].OCCN1CCN(CC1)C(=O)CN1C2C=C(Cl)C=CC2SC1=O.[H+]

InChI

InChI=1S/C15H20ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,12-13,20H,3-8,10H2/t12-,13+/m0/s1

Property Name	Value
Molecular Formula	C15H20Cl1N3O3S1
Molecular Weight	357.09
AlogP	0.72
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	64.09
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H20Cl1N3O3S1

Molecular Weight

357.09

AlogP

0.72

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

64.09

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	32527-55-2
NORMAN SUSDAT
FDA SRS	BB17WGM686
PubChem	5469
ChemSpider	5270.0

Resources

Reference

CAS NUMBER

32527-55-2

NORMAN SUSDAT

FDA SRS

BB17WGM686

PubChem

5469

ChemSpider

5270.0

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

TIARAMIDE

Structure

Physicochemical Descriptors

Cross References