Elastozone 31 (CED0000062)

Record Information

Version

1.0

Creation Date

2016-06-03 11:48:58 UTC

Update Date

2026-08-21 23:15:49 UTC

Accession Number

CHEM044155

Identification

Common Name

Elastozone 31

Class

Small Molecule

Description

Elastozone 31 is an organic compound with the formula C22H40N2 and an average molecular weight of 332.58 g/mol. Elastozone 31 belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. It is further classified as an organic nitrogen compound.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₄₀N₂

Average Molecular Mass

332.576 g/mol

Monoisotopic Mass

332.319 g/mol

CAS Registry Number

139-60-6

IUPAC Name

N1,N4-bis(5-methylheptan-3-yl)benzene-1,4-diamine

Traditional Name

N1,N4-bis(5-methylheptan-3-yl)benzene-1,4-diamine

SMILES

CCC(C)CC(CC)NC1=CC=C(NC(CC)CC(C)CC)C=C1

InChI Identifier

InChI=1S/C22H40N2/c1-7-17(5)15-19(9-3)23-21-11-13-22(14-12-21)24-20(10-4)16-18(6)8-2/h11-14,17-20,23-24H,7-10,15-16H2,1-6H3

InChI Key

JUHXTONDLXIGGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Phenylalkylamines

Alternative Parents

Substituents

Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Secondary amine
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	0.00046 g/L	ALOGPS
logP	7.47	ALOGPS
logP	6.91	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	7.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	24.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	110.38 m³·mol⁻¹	ChemAxon
Polarizability	43.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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-0009000000-235ccdcffbbf46162994	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gx0-7689000000-bb94f6b66a412e8a0c33	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9100000000-e98ff0474f926d2ed170	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009000000-5d16aa543354eef50433	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009000000-dd4e8adc07cefcc0977b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-4793000000-cd14526520adfb4ef369	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
2561.0	Log mg/kg	[1400:4600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
652	Ropes	Textiles, leather & furnishings	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	Hydrolase, alpha/beta hydrolase fold family	O69638	Mycobacterium tuberculosis	Predicted (SEA)	37.0562
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2590.82
Click to view 3D structure	Cyclin-dependent kinase 5	Q02399	Bos taurus	Predicted (SEA)	47.0988
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	2768.01
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	5686.03
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	3548.52
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	5567.15
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	2212.4
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	5529.01
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	3032.23
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	5181.8
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	6704.45
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	6238.53
Click to view 3D structure	Cyclin-dependent kinase 9	P50750	Humans	Predicted (SEA)	5339.68
Click to view 3D structure	Cyclin-dependent kinase 7	P50613	Humans	Predicted (SEA)	5366.07
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	6662.73
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	5976.41
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	3781.45
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	6762.06
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	6429.65
Click to view 3D structure	Casein kinase I isoform gamma-1	Q9HCP0	Humans	Predicted (SEA)	5599.85
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	6583.71
Click to view 3D structure	MAP kinase-activated protein kinase 2	P49137	Humans	Predicted (SEA)	6221.48
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	6441.4
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	6497.3