Colestipol (CED0007468)

Record Information

Version

1.0

Creation Date

2016-05-25 18:20:01 UTC

Update Date

2026-04-13 20:31:24 UTC

Accession Number

CHEM022101

Identification

Common Name

Colestipol

Class

Small Molecule

Description

Colestipol belongs to the epoxides, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula $\text{C}_{11}\text{H}_{28}\text{ClN}_5\text{O}$ and an average molecular weight of 281.83 g/mol. It is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically as a lipid modifying agent. The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Epichlorohydrin-tetraethylenepentamine polymer	Kegg
HCL, Colestipol	MeSH
Colestid	MeSH
Hydrochloride, colestipol	MeSH
Colestipol hydrochloride	MeSH
Colestipol HCL	MeSH

Chemical Formula

C₁₁H₂₈ClN₅O

Average Molecular Mass

281.826 g/mol

Monoisotopic Mass

281.198 g/mol

CAS Registry Number

50925-79-6

IUPAC Name

(2-aminoethyl)[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amine; 2-(chloromethyl)oxirane

Traditional Name

epichlorohydrin; tetraethylenepentamine

SMILES

ClCC1CO1.NCCNCCNCCNCCN

InChI Identifier

InChI=1S/C8H23N5.C3H5ClO/c9-1-3-11-5-7-13-8-6-12-4-2-10;4-1-3-2-5-3/h11-13H,1-10H2;3H,1-2H2

InChI Key

GMRWGQCZJGVHKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Not Available

Direct Parent

Epoxides

Alternative Parents

Substituents

Dialkyl ether
Secondary aliphatic amine
Oxirane
Ether
Secondary amine
Oxacycle
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary aliphatic amine
Amine
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic 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

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
logP	-2.5	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	56.04 m³·mol⁻¹	ChemAxon
Polarizability	23.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-001i-0090000000-1d707d9bb1a0a89e020e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-1d707d9bb1a0a89e020e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-1d707d9bb1a0a89e020e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-6fa3581192a4594f6eb8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-6fa3581192a4594f6eb8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-6fa3581192a4594f6eb8	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
2584.0	Log mg/kg	[1500:4600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
298	Lipid modifying agents	Healthcare, pharmaceuticals & veterinary products	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	Putative agmatine deiminase	Q8DW17	Streptococcus mutans serotype c (strain ATCC 700610 / UA159)	Predicted (SEA)	1.01204
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	503.451
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	580.288
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	771.019
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	1120.87
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	584.648
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	838.514
Click to view 3D structure	Acetylpolyamine amidohydrolase	Q48935	Mycoplana ramosa	Predicted (SEA)	6.22794
Click to view 3D structure	Deoxyhypusine synthase	Q6AY53	Rattus norvegicus	Predicted (SEA)	7.08428
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	3162.78
Click to view 3D structure	Putative amino acid permease/transporter	D5FGE8	Trypanosoma cruzi	Predicted (SEA)	41.6493
Click to view 3D structure	Deoxyhypusine synthase	Q9GSW0	Plasmodium falciparum	Predicted (SEA)	27.2472
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	2440.26
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	6196.02
Click to view 3D structure	Polyamine oxidase 1	O64411	Zea mays	Predicted (SEA)	20.1629
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	6490.76
Click to view 3D structure	Spermine synthase	Q3SZA5	Bos taurus	Predicted (SEA)	2.41333
Click to view 3D structure	Mitochondrial 2-oxodicarboxylate carrier	Q8BZ09	Mus musculus	Predicted (SEA)	2.41333
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	7588.27
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	7478.04
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	7515.41
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	4157.15
Click to view 3D structure	Casein kinase I isoform delta	P81123	Oryctolagus cuniculus	Predicted (SEA)	343.549
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7687.92
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q8K5E0	Rattus norvegicus	Predicted (SEA)	61.423