EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	85P20FW39R

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

85P20FW39R


InChI Key	QSNOWCXXECLALL-UHFFFAOYSA-N
Smiles	CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CSCC2C(O)=O
InChI	InChI=1S/C14H16ClNO4S/c1-14(2,20-10-5-3-9(15)4-6-10)13(19)16-8-21-7-11(16)12(17)18/h3-6,11H,7-8H2,1-2H3,(H,17,18)

InChI Key

QSNOWCXXECLALL-UHFFFAOYSA-N

Smiles

CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CSCC2C(O)=O

InChI

InChI=1S/C14H16ClNO4S/c1-14(2,20-10-5-3-9(15)4-6-10)13(19)16-8-21-7-11(16)12(17)18/h3-6,11H,7-8H2,1-2H3,(H,17,18)

Property Name	Value
Molecular Formula	C14H16Cl1N1O4S1
Molecular Weight	329.05
AlogP	2.48
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	66.84
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H16Cl1N1O4S1

Molecular Weight

329.05

AlogP

2.48

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

66.84

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	64179-54-0
NORMAN SUSDAT
FDA SRS	85P20FW39R

Resources

Reference

CAS NUMBER

64179-54-0

NORMAN SUSDAT

FDA SRS

85P20FW39R

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

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