PEPSIN (CED0001394)

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:37 UTC

Update Date

2026-04-14 19:19:50 UTC

Accession Number

CHEM007119

Identification

Common Name

PEPSIN

Class

Small Molecule

Description

PEPSIN is an organohalogen compound with the chemical formula C6H6Cl6 and an average molecular weight of 290.83 g/mol. PEPSIN belongs to the cyclohexyl halides, a subclass of alkyl halides within the organic compounds. In industrial applications, the compound is utilized as a chemical reaction regulator and as a softener and conditioner. PEPSIN is found in one recorded source: healthcare, pharmaceuticals & veterinary products, specifically within digestives including enzymes. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3,4,5,6-Hexachlorocyclohexane	ChEBI
Benzene hexachloride	ChEBI
BHC	ChEBI
HCH	ChEBI
Hexachlorcyclohexan	ChEBI
Hexachlorocyclohexanes	ChEBI
Hexachlorzyklohexan	ChEBI

Chemical Formula

C₆H₆Cl₆

Average Molecular Mass

290.830 g/mol

Monoisotopic Mass

287.860 g/mol

CAS Registry Number

9001-75-6

IUPAC Name

1,2,3,4,5,6-hexachlorocyclohexane

Traditional Name

lindane

SMILES

ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

InChI Identifier

InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

InChI Key

JLYXXMFPNIAWKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Cyclohexyl halides

Direct Parent

Cyclohexyl halides

Alternative Parents

Substituents

Cyclohexyl halide
Hydrocarbon derivative
Organochloride
Alkyl chloride
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

chlorocyclohexane (CHEBI:24536 )
Organochlorine insecticides (C18738 )
a small molecule (GAMMA-HCH )

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	0.0055 g/L	ALOGPS
logP	3.94	ALOGPS
logP	4.35	ChemAxon
logS	-4.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	54.08 m³·mol⁻¹	ChemAxon
Polarizability	23.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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	splash10-000i-0090000000-a80ad4b803c6cfbad7f9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0190000000-94757a7ebf0ca8417382	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000f-4590000000-a1b5e62bd325a4408726	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-094eac0e1195e28c6f04	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-b09c755105529e48aaa9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f79-0090000000-ee4766742eba17f9525e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-93872df9a57f35cad313	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-93872df9a57f35cad313	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-2090000000-ed4e600a7049c9ec17ef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-dd9d13ed654b099f3e28	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-a62c38d355f5e13a1765	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-dd9d13ed654b099f3e28	Not Available	View Spectrum
MS	MS Spectrum	splash10-00lr-5940000000-2701ce40d8c5c9c435a7	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
235.0	Log mg/kg	[130:420]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
261	Digestives, incl. enzymes	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	Nitric oxide synthase 3	P29474	Humans	Predicted (SEA)	7729.49
Click to view 3D structure	Nitric oxide synthase, inducible	P29477	Mus musculus	Predicted (SEA)	7772.7
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	7777.37
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	ALK tyrosine kinase receptor	Q9UM73	Humans	Predicted (SEA)	7784.53
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Death-associated protein kinase 3	O43293	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	7784.53
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	7784.53
Click to view 3D structure	Serine/threonine-protein kinase D3	O94806	Humans	Predicted (SEA)	7784.53
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	7784.69
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	7784.46
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	7784.61
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit PRKX	P51817	Humans	Predicted (SEA)	7784.53
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	7784.61