EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID20971763

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID20971763


InChI Key	ROUREIAZUKQVBD-UHFFFAOYSA-L
Smiles	[Zn++].OS([O-])(=O)=O.CSCCC(N)C([O-])=O
InChI	InChI=1S/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/q;;+2/p-2

InChI Key

ROUREIAZUKQVBD-UHFFFAOYSA-L

Smiles

[Zn++].OS([O-])(=O)=O.CSCCC(N)C([O-])=O

InChI

InChI=1S/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/q;;+2/p-2

Property Name	Value
Molecular Formula	C5H11NO6S2Zn
Molecular Weight	308.93
AlogP	-2.18
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	143.58
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C5H11NO6S2Zn

Molecular Weight

308.93

AlogP

-2.18

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

143.58

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	56329-42-1
NORMAN SUSDAT
PubChem	52932550

Resources

Reference

CAS NUMBER

56329-42-1

NORMAN SUSDAT

PubChem

52932550


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).

ZINC HYDROGEN SULFATE 2-AMINO-4-(METHYLSULFANYL)BUTANOATE (1/1/1)

Structure

Physicochemical Descriptors

Cross References