Carboplatin (CED0000999)

Record Information

Version

1.0

Creation Date

2016-05-22 05:55:47 UTC

Update Date

2026-05-14 16:54:07 UTC

Accession Number

CHEM019222

Identification

Common Name

Carboplatin

Class

Small Molecule

Description

Carboplatin is an organic compound with the formula C6H10N2O4Pt and an average molecular weight of 369.24 g/mol. Carboplatin belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. The substance is found in or released from two recorded sources: building and construction ladders, and healthcare, pharmaceuticals and veterinary products, where it is categorized as an antineoplastic agent. The recorded route of exposure for this compound is intravenous.

Contaminant Type

Human Neurotoxin

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0009000000-e68134a3745a1057ac21	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0019000000-65d9ecc00cc3bf081329	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gi0-1094000000-8cdb6115da323f24f146	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00or-0019000000-bd7ce4350cf93db1d1cf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0059-0049000000-2e94762c57046a842e07	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003r-0092000000-5bc705ce50f06d79fae0	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2044.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
358	Antineoplastic agents	Healthcare, pharmaceuticals & veterinary products	Not Available
498	Ladders	Building & Construction	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	1.63483
Click to view 3D structure	Ornithine aminotransferase, mitochondrial	P04181	Humans	Predicted (SEA)	56.9078
Click to view 3D structure	Abscisic acid 8'-hydroxylase 3	Q9FH76	Arabidopsis thaliana	Predicted (SEA)	8.87481
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	121.056
Click to view 3D structure	Voltage-dependent calcium channel subunit alpha-2/delta-1	P54290	Rattus norvegicus	Predicted (SEA)	5.91654
Click to view 3D structure	Free fatty acid receptor 3	B2GV46	Rattus norvegicus	Predicted (SEA)	20.8636
Click to view 3D structure	3-isopropylmalate dehydrogenase	Q5SIY4	Thermus thermophilus	Predicted (SEA)	4.98235
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	7412.88
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	6909.35
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	7487.23
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	7615.37
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7541.25
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	7629.77
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7472.12
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	6617.57
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	7465.12
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	7729.26
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7772.08
Click to view 3D structure	Retinoic acid receptor alpha	P11416	Mus musculus	Predicted (SEA)	1320.87
Click to view 3D structure	Retinoic acid receptor gamma	P18911	Mus musculus	Predicted (SEA)	1423.71
Click to view 3D structure	Retinoic acid receptor beta	P22605	Mus musculus	Predicted (SEA)	1315.42
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28702	Humans	Predicted (SEA)	5255.52
Click to view 3D structure	3-dehydroquinate synthase	P07639	Escherichia coli K-12	Predicted (SEA)	54.728
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	7723.97
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	7610.62