EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AP3C1V2UPV
EPA CompTox	DTXSID90176046

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AP3C1V2UPV

EPA CompTox

DTXSID90176046


InChI Key	HZSKRKPZUQECIE-UHFFFAOYSA-N
Smiles	CCOCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1
InChI	InChI=1S/C14H17N3O5S/c1-3-21-9-14(18)15-11-4-6-12(7-5-11)23(19,20)17-13-8-10(2)22-16-13/h4-8H,3,9H2,1-2H3,(H,15,18)(H,16,17)

InChI Key

HZSKRKPZUQECIE-UHFFFAOYSA-N

Smiles

CCOCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1

InChI

InChI=1S/C14H17N3O5S/c1-3-21-9-14(18)15-11-4-6-12(7-5-11)23(19,20)17-13-8-10(2)22-16-13/h4-8H,3,9H2,1-2H3,(H,15,18)(H,16,17)

Property Name	Value
Molecular Formula	C14H17N3O5S1
Molecular Weight	339.09
AlogP	1.76
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	110.53
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H17N3O5S1

Molecular Weight

339.09

AlogP

1.76

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

110.53

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	21662-79-3
NORMAN SUSDAT
FDA SRS	AP3C1V2UPV
PubChem	178140
ChemSpider	155072.0

Resources

Reference

CAS NUMBER

21662-79-3

NORMAN SUSDAT

FDA SRS

AP3C1V2UPV

PubChem

178140

ChemSpider

155072.0

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

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Structure

Physicochemical Descriptors

Cross References