ChemFOnt: Showing chemical card for 8-O-4'-Diferulic acid (CFc000284156)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:04 UTC

Chemfont ID

CFc000284156

Molecule Identification

Common Name

8-O-4'-Diferulic acid

Definition

P,P'-DDD, also known as TDE or DDD, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. P,P'-DDD is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on P,P'-DDD.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-(2,2-Dichloroethylidene)bis[4-chlorobenzene]	ChEBI
1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane	ChEBI
1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane	ChEBI
Dichlorodiphenyldichloroethane	ChEBI
Dilene	ChEBI
p,P'-tde	ChEBI
Rhothane	ChEBI
TDE	ChEBI
Tetrachlorodiphenylethane	ChEBI
DDD	Kegg
p,P'-DDD	ChEBI

Chemical Formula

C₁₄H₁₀Cl₄

Average Molecular Weight

320.041

Monoisotopic Molecular Weight

317.953661148

IUPAC Name

1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene

Traditional Name

dichlorodiphenyldichloroethane

CAS Registry Number

None

SMILES

ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

InChI Key

AHJKRLASYNVKDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organochlorine insecticide (CHEBI:27841 )
monochlorobenzenes (CHEBI:27841 )
chlorophenylethane (CHEBI:27841 )
Organochlorine pesticides (C06636 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0304640)

Food

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)
Oat (FooDB: FOOD00022)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.0e-05 g/L	ALOGPS
logP	6.15	ALOGPS
logP	6.11	ChemAxon
logS	-7.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.97 m³·mol⁻¹	ChemAxon
Polarizability	30.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304640

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6057

KEGG Compound ID

C06636

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dichlorodiphenyldichloroethane

METLIN ID

Not Available

PubChem Compound

6294

PDB ID

Not Available

ChEBI ID

27841

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 8-O-4'-Diferulic acid (CFc000284156)

MOL for CFc000284156 (8-O-4'-Diferulic acid)

3D MOL for CFc000284156 (8-O-4'-Diferulic acid)

3D SDF for CFc000284156 (8-O-4'-Diferulic acid)

3D-SDF for CFc000284156 (8-O-4'-Diferulic acid)

PDB for CFc000284156 (8-O-4'-Diferulic acid)

3D PDB for CFc000284156 (8-O-4'-Diferulic acid)

SMILES for CFc000284156 (8-O-4'-Diferulic acid)

INCHI for CFc000284156 (8-O-4'-Diferulic acid)

Structure for CFc000284156 (8-O-4'-Diferulic acid)

3D Structure for CFc000284156 (8-O-4'-Diferulic acid)