EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Salt-form
UNII	S8NUH5URK8
EPA CompTox	DTXSID6066232

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Salt-form

UNII

S8NUH5URK8

EPA CompTox

DTXSID6066232


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


InChI Key	FRTIVUOKBXDGPD-UHFFFAOYSA-M
Smiles	[Na+].[O-]S(=O)(=O)CCCS
InChI	InChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6);/q;+1/p-1

InChI Key

FRTIVUOKBXDGPD-UHFFFAOYSA-M

Smiles

[Na+].[O-]S(=O)(=O)CCCS

InChI

InChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6);/q;+1/p-1

Property Name	Value
Molecular Formula	C3H7NaO3S2
Molecular Weight	177.97
AlogP	-3.14
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	57.2
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C3H7NaO3S2

Molecular Weight

177.97

AlogP

-3.14

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

57.2

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	17636-10-1
NORMAN SUSDAT
FDA SRS	S8NUH5URK8
PubChem	23672317
ChemSpider	78666.0

Resources

Reference

CAS NUMBER

17636-10-1

NORMAN SUSDAT

FDA SRS

S8NUH5URK8

PubChem

23672317

ChemSpider

78666.0


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-PROPANESULFONIC ACID, 3-MERCAPTO-, MONOSODIUM SALT

Structure

Physicochemical Descriptors

Cross References