EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20169961

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20169961


InChI Key	IPRSYPLQDZLFFB-UHFFFAOYSA-N
Smiles	CCCCNCCS(=O)(=O)O
InChI	InChI=1S/C6H15NO3S/c1-2-3-4-7-5-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)

InChI Key

IPRSYPLQDZLFFB-UHFFFAOYSA-N

Smiles

CCCCNCCS(=O)(=O)O

InChI

InChI=1S/C6H15NO3S/c1-2-3-4-7-5-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)

Property Name	Value
Molecular Formula	C6H15N1O3S1
Molecular Weight	181.08
AlogP	0.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	66.4
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H15N1O3S1

Molecular Weight

181.08

AlogP

0.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

66.4

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	17527-07-0
NORMAN SUSDAT
PubChem	2255982
ChemSpider	78612.0

Resources

Reference

CAS NUMBER

17527-07-0

NORMAN SUSDAT

PubChem

2255982

ChemSpider

78612.0

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...

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Last update: Monday, 3 November 2025

2-(BUTYLAMINO)ETHANESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References