EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	05SB62IB6F
EPA CompTox	DTXSID3034458

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

05SB62IB6F

EPA CompTox

DTXSID3034458


InChI Key	SILSDTWXNBZOGF-KUZBFYBWNA-N
Smiles	CCSC(C)CC1CC(O)=C(\C(CC)=N\OC\C=C\Cl)C(=O)C1
InChI	InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+/t12-,13-/m1/s1

InChI Key

SILSDTWXNBZOGF-KUZBFYBWNA-N

Smiles

CCSC(C)CC1CC(O)=C(\C(CC)=N\OC\C=C\Cl)C(=O)C1

InChI

InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+/t12-,13-/m1/s1

Property Name	Value
Molecular Formula	C17H26Cl1N1O3S1
Molecular Weight	359.13
AlogP	4.84
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	58.89
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H26Cl1N1O3S1

Molecular Weight

359.13

AlogP

4.84

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

58.89

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	99129-21-2
NORMAN SUSDAT
FDA SRS	05SB62IB6F
PubChem	135491728
ChemSpider	82859.0

Resources

Reference

CAS NUMBER

99129-21-2

NORMAN SUSDAT

FDA SRS

05SB62IB6F

PubChem

135491728

ChemSpider

82859.0

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

CLETHODIM

Structure

Physicochemical Descriptors

Cross References