ContaminantDB: Carboplatin

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:55:47 UTC

Update Date

2016-11-09 01:15:57 UTC

Accession Number

CHEM019222

Identification

Common Name

Carboplatin

Class

Small Molecule

Description

Carboplatin, sold under the trade name Paraplatin among others, is a chemotherapy medication used to treat a number of forms of cancer. This includes ovarian cancer, lung cancer, head and neck cancer, brain cancer, and neuroblastoma. It is used by injection into a vein.Side effects generally occur. Common side effects include low blood cell levels, nausea, and electrolyte problems. Other serious side effects include allergic reactions and increased future risk of another cancer. Use during pregnancy may result in harm to the baby. Carboplatin is in the platinum-based antineoplastic family of medications and works by interfering with duplication of DNA.Carboplatin was patented in 1972 and approved for medical use in 1986. It is on the World Health Organization's List of Essential Medicines, the most effective and safe medicines needed in a health system. The wholesale cost in the developing world is about US$26.49–37.37 per 450 mg vial. In the United Kingdom that amount costs the National Health Service (NHS) about 160 pounds (around US$200).

Contaminant Sources

HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ercar	MeSH
CBDCA	MeSH
JM 8	MeSH
Ribocarbo	MeSH
Neocarbo	MeSH
JM8	MeSH
Nealorin	MeSH
Carbosin	MeSH
JM-8	MeSH
Carboplat	MeSH
Blastocarb	MeSH
Carbotec	MeSH

Chemical Formula

C₆H₁₀N₂O₄Pt

Average Molecular Mass

369.240 g/mol

Monoisotopic Mass

369.029 g/mol

CAS Registry Number

41575-94-4

IUPAC Name

platinum(4+) ion cyclobutane-1,1-dicarboxylate diazanide

Traditional Name

platinum(4+) ion cyclobutane-1,1-dicarboxylate diazanide

SMILES

[NH2-].[NH2-].[Pt+4].[O-]C(=O)C1(CCC1)C([O-])=O

InChI Identifier

InChI=1S/C6H8O4.2H2N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H2;/q;2*-1;+4/p-2

InChI Key

YAYRGNWWLMLWJE-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid salt
Organic transition metal salt
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

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	42.9 g/L	ALOGPS
logP	-0.31	ALOGPS
logP	0.75	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.54 m³·mol⁻¹	ChemAxon
Polarizability	12.21 Å³	ChemAxon
Number of Rings	1	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	splash10-00di-0009000000-e68134a3745a1057ac21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0019000000-65d9ecc00cc3bf081329	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gi0-1094000000-8cdb6115da323f24f146	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-0019000000-bd7ce4350cf93db1d1cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-0049000000-2e94762c57046a842e07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-0092000000-5bc705ce50f06d79fae0	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

Carboplatin

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

73554252

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

Carboplatin (CHEM019222)

Structure for CHEM019222: Carboplatin