Paraffin waxes and Hydrocarbon waxes, chloro (CED0026998)

Record Information

Version

1.0

Creation Date

2016-05-19 04:10:13 UTC

Update Date

2026-08-22 04:17:37 UTC

Accession Number

CHEM013223

Identification

Common Name

Paraffin waxes and Hydrocarbon waxes, chloro

Class

Small Molecule

Description

Paraffin waxes and Hydrocarbon waxes, chloro belongs to the organochlorides, a class of organohalogen compounds within the organic compounds. This compound has the chemical formula C12H19Cl7 and an average molecular weight of 411.43 g/mol. In industrial applications, the substance serves as a plasticizer and a flame retardant. It has been identified in five recorded sources, spanning the building and construction sector as well as electrical and electronic equipment. Within building and construction, it is found in ceilings. In the context of electrical and electronic equipment, the compound is present in antennas, auxiliary devices, communication cables or conductors, and power cables.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₉Cl₇

Average Molecular Mass

411.430 g/mol

Monoisotopic Mass

407.931 g/mol

CAS Registry Number

63449-39-8

IUPAC Name

1,2,3,4,6,7,10-heptachlorododecane

Traditional Name

1,2,3,4,6,7,10-heptachlorododecane

SMILES

CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl

InChI Identifier

InChI=1S/C12H19Cl7/c1-2-7(14)3-4-8(15)9(16)5-10(17)12(19)11(18)6-13/h7-12H,2-6H2,1H3

InChI Key

HPSUPGAVFFFPMQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organochlorides

Sub Class

Not Available

Direct Parent

Organochlorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	6.2e-06 g/L	ALOGPS
logP	6.3	ALOGPS
logP	6.7	ChemAxon
logS	-7.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	89.04 m³·mol⁻¹	ChemAxon
Polarizability	38.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1116900000-4c25a9f42a942ccd7436	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1217900000-4a47b27fa633ef30fe4a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-9420000000-a31bb67f5e4d53107989	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aba-6965600000-db246ef3ace74a408844	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00e9-0009000000-8bc6cc5dfc50ff866b2d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05yi-8978000000-60d4c42530d023196441	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
1359.0	Log mg/kg	[760:2400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
619	Manicure Pedicure	Personal care & cosmetics	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	Leucine aminopeptidase	Q29571	Sus scrofa	Predicted (SEA)	17.2825
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	170.49
Click to view 3D structure	Synaptic vesicle glycoprotein 2A	Q02563	Rattus norvegicus	Predicted (SEA)	1519.07
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	278.934
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	6274.96
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	99.647
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7783.13
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	7783.6
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	7781.19
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	7485.05
Click to view 3D structure	Ribonucleoside-diphosphate reductase large subunit	P08543	Herpes simplex virus (type 1 / strain 17)	Predicted (SEA)	1684.73
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	7783.21
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	7782.59
Click to view 3D structure	Corticoliberin	P01143	Rattus norvegicus	Predicted (SEA)	3436.73
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7783.99
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	7776.9
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	779.582
Click to view 3D structure	Aminopeptidase B	O09175	Rattus norvegicus	Predicted (SEA)	4647.6
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7783.21
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	7783.91
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7783.91
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	7782.59
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	7783.37
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	7782.98
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	7783.99