EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DG4DBW4RNZ
EPA CompTox	DTXSID20210720

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DG4DBW4RNZ

EPA CompTox

DTXSID20210720


InChI Key	KKKPOIVLPJUNEA-UHFFFAOYSA-N
Smiles	OC(=O)CCCCCNS(=O)(=O)c1ccccc1
InChI	InChI=1S/C12H17NO4S/c14-12(15)9-5-2-6-10-13-18(16,17)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,14,15)

InChI Key

KKKPOIVLPJUNEA-UHFFFAOYSA-N

Smiles

OC(=O)CCCCCNS(=O)(=O)c1ccccc1

InChI

InChI=1S/C12H17NO4S/c14-12(15)9-5-2-6-10-13-18(16,17)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,14,15)

Property Name	Value
Molecular Formula	C12H17N1O4S1
Molecular Weight	271.09
AlogP	1.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	83.47
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H17N1O4S1

Molecular Weight

271.09

AlogP

1.61

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

83.47

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	61714-42-9
NORMAN SUSDAT
FDA SRS	DG4DBW4RNZ
PubChem	3017278
ChemSpider	2285045.0

Resources

Reference

CAS NUMBER

61714-42-9

NORMAN SUSDAT

FDA SRS

DG4DBW4RNZ

PubChem

3017278

ChemSpider

2285045.0

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

6-((PHENYLSULPHONYL)AMINO)HEXANOIC ACID

Structure

Physicochemical Descriptors

Cross References