EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3SY5PR1EE7
EPA CompTox	DTXSID4027658

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3SY5PR1EE7

EPA CompTox

DTXSID4027658


InChI Key	WIVNTNLDTMNDNO-UHFFFAOYSA-N
Smiles	O=S(=O)(Cl)CCCCCCCC
InChI	InChI=1/C8H17ClO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3

InChI Key

WIVNTNLDTMNDNO-UHFFFAOYSA-N

Smiles

O=S(=O)(Cl)CCCCCCCC

InChI

InChI=1/C8H17ClO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3

Property Name	Value
Molecular Formula	C8H17ClO2S
Molecular Weight	212.06
AlogP	2.92
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	34.14
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H17ClO2S

Molecular Weight

212.06

AlogP

2.92

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

34.14

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	7795-95-1
NORMAN SUSDAT
FDA SRS	3SY5PR1EE7
PubChem	82261

Resources

Reference

CAS NUMBER

7795-95-1

NORMAN SUSDAT

FDA SRS

3SY5PR1EE7

PubChem

82261

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

1-OCTANESULPHONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References