EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	F897F2MMKC
EPA CompTox	DTXSID501029925

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

F897F2MMKC

EPA CompTox

DTXSID501029925


InChI Key	JXMDJDMGDMZUQW-UHFFFAOYSA-N
Smiles	CCCCCCC(CS(=O)(=O)O)S(=O)O
InChI	InChI=1S/C8H18O5S2/c1-2-3-4-5-6-8(14(9)10)7-15(11,12)13/h8H,2-7H2,1H3,(H,9,10)(H,11,12,13)

InChI Key

JXMDJDMGDMZUQW-UHFFFAOYSA-N

Smiles

CCCCCCC(CS(=O)(=O)O)S(=O)O

InChI

InChI=1S/C8H18O5S2/c1-2-3-4-5-6-8(14(9)10)7-15(11,12)13/h8H,2-7H2,1H3,(H,9,10)(H,11,12,13)

Property Name	Value
Molecular Formula	C8H18O5S2
Molecular Weight	258.06
AlogP	1.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	91.67
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H18O5S2

Molecular Weight

258.06

AlogP

1.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

91.67

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	113652-56-5
NORMAN SUSDAT
FDA SRS	F897F2MMKC
PubChem	72941653

Resources

Reference

CAS NUMBER

113652-56-5

NORMAN SUSDAT

FDA SRS

F897F2MMKC

PubChem

72941653

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

1-OCTANESULFONIC-2-SULFINIC ACID

Structure

Physicochemical Descriptors

Cross References