EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	87G94EI36D
EPA CompTox	DTXSID4067272

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

87G94EI36D

EPA CompTox

DTXSID4067272


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


InChI Key	YEGPVWSPNYPPIK-UHFFFAOYSA-N
Smiles	OCCCCS(=O)(=O)O
InChI	InChI=1S/C4H10O4S/c5-3-1-2-4-9(6,7)8/h5H,1-4H2,(H,6,7,8)

InChI Key

YEGPVWSPNYPPIK-UHFFFAOYSA-N

Smiles

OCCCCS(=O)(=O)O

InChI

InChI=1S/C4H10O4S/c5-3-1-2-4-9(6,7)8/h5H,1-4H2,(H,6,7,8)

Property Name	Value
Molecular Formula	C4H10O4S1
Molecular Weight	154.03
AlogP	-0.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	74.6
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H10O4S1

Molecular Weight

154.03

AlogP

-0.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

74.6

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	26978-64-3
NORMAN SUSDAT
FDA SRS	87G94EI36D
PubChem	96391
ChemSpider	87014.0

Resources

Reference

CAS NUMBER

26978-64-3

NORMAN SUSDAT

FDA SRS

87G94EI36D

PubChem

96391

ChemSpider

87014.0


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-BUTANESULFONIC ACID, 4-HYDROXY-

Structure

Physicochemical Descriptors

Cross References