ContaminantDB: Ticarcillin disodium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:12:34 UTC

Update Date

2016-11-09 01:15:47 UTC

Accession Number

CHEM018397

Identification

Common Name

Ticarcillin disodium

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ticarcillin	MeSH
Ticarpen	MeSH
Ticillin	MeSH
Tarcil	MeSH
Ticar	MeSH
Disodium, ticarcillin	MeSH
CSL Brand OF ticarcillin disodium	MeSH
GlaxoSmithKline brand OF ticarcillin disodium salt	MeSH
SmithKline beecham brand OF ticarcillin disodium salt	MeSH
GlaxoSmithKline brand OF ticarcillin disodium	MeSH
SmithKline beecham brand OF ticarcillin disodium	MeSH
Ticarcillin disodium	MeSH

Chemical Formula

C₁₅H₁₄N₂Na₂O₆S₂

Average Molecular Mass

428.380 g/mol

Monoisotopic Mass

428.009 g/mol

CAS Registry Number

4697-14-7

IUPAC Name

disodium 2-{[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carboximidato}-2-(thiophen-3-yl)acetate

Traditional Name

disodium 2-{[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carboximidato}-2-(thiophen-3-yl)acetate

SMILES

[Na+].[Na+].[H]C(C([O-])=O)(C([O-])=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)C1=CSC=C1

InChI Identifier

InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7?,8-,9+,12-;;/m1../s1

InChI Key

ZBBCUBMBMZNEME-UBXQQCHXSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxadiazoles

Direct Parent

Phenyloxadiazoles

Alternative Parents

Substituents

Phenyl-1,2,4-oxadiazole
Tricarboxylic acid or derivatives
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Azacycle
Amine
Organic salt
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	2.1	ALOGPS
logP	1.42	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	-0.046	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	133.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.83 m³·mol⁻¹	ChemAxon
Polarizability	34.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004u-0718900000-ca3b8fa2c992582f97e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0930000000-86b259650db042286ed2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fkc-1900000000-6b34a1bcf674a0f24abf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-cf270999960879c6d2d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-cf270999960879c6d2d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000900000-cf270999960879c6d2d9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

656842

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Ticarcillin disodium (CHEM018397)

Structure for CHEM018397: Ticarcillin disodium