EcoDrugPlus


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

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

F897F2MMKC


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Molecular species	None
Aromatic Rings	0.0
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

Molecular species

None

Aromatic Rings

0.0

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


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1-OCTANESULFONIC-2-SULFINIC ACID

Structure

Physicochemical Descriptors

Cross References