Showing Compound Mastic gum (FDB009770)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:47 UTC

Update date

2018-05-28 23:25:22 UTC

Primary ID

FDB009770

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Mastic gum

Description

Haloperidol, also known as haldol, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Haloperidol is a very strong basic compound (based on its pKa). Haloperidol exists in all living organisms, ranging from bacteria to humans. Haloperidol is a potentially toxic compound.

CAS Number

61789-92-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
1-(3-p-Fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine	ChEBI
4'-Fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone	ChEBI
4'-Fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone	ChEBI
4-(4-(Para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone	ChEBI
4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one	ChEBI
g-(4-(p-Chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone	Generator
gamma-(4-(p-Chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone	ChEBI
Haldol	ChEBI
Haloperidolum	ChEBI
Γ-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone	Generator

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	3.7	ALOGPS
logP	3.66	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.96	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.59 m³·mol⁻¹	ChemAxon
Polarizability	39.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C21H23ClFNO2

IUPAC name

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

InChI Identifier

InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

InChI Key

LNEPOXFFQSENCJ-UHFFFAOYSA-N

Isomeric SMILES

OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1

Average Molecular Weight

375.864

Monoisotopic Molecular Weight

375.140134897

Classification

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylpiperidine
Butyrophenone
Phenylbutylamine
Benzoyl
Aryl alkyl ketone
Aralkylamine
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Gamma-aminoketone
Benzenoid
Piperidine
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organofluoride
Organochloride
Organohalogen compound
Amine
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:5613 )
tertiary alcohol (CHEBI:5613 )
monochlorobenzenes (CHEBI:5613 )
aromatic ketone (CHEBI:5613 )
hydroxypiperidine (CHEBI:5613 )

Ontology

Physiological effect

Health effect:

Observation:

Jaundice

Health condition:

Vascular disorders:

Metabolism and nutrition disorders:

Disposition

Route of exposure:

Parenteral:

Inhalation

Enteral:

Ingestion

Biological location:

Subcellular:

Biofluid and excreta:

Role

Industrial application:

Drug

Pharmaceutical industry:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0079-3290000000-cc6a990404ba7b9452a8	2014-09-20	View Spectrum
Predicted GC-MS	Mastic gum, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-3941000000-d115a40817bca84c859a	Spectrum
Predicted GC-MS	Mastic gum, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-5941100000-c3840be760880e2d998a	Spectrum
Predicted GC-MS	Mastic gum, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-004i-0009000000-cdfdd91dd85d2c1cbd3d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00or-0409000000-d542c35143556b83b87a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0900000000-3985dded029c89448ebe	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01b9-0900000000-720c0a4f1130b4237f32	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0900000000-772a799ebb3b949cef0c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0009000000-21c8918254235e561129	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-0904000000-8c97cb39f9680dd91378	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-01b9-0900000000-571a03ebb5faa3e5cd63	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-0900000000-62e233fd691121c78e96	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-0900000000-91bf80d34ef94ed709f0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-0900000000-46ef29917220709863a4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-3900000000-26f391756d439f7dbfc8	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00b9-9600000000-404fc399b40cfb560a99	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00b9-9100000000-8779758823471091566a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-1619000000-27aa28ad7f91429f5ae7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-0609000000-f7c623630d33dbd89e2b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-01b9-3911000000-78d5b34044714e81aec3	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0904000000-de8db1cf24411de5c68b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00or-0409000000-36213f9899b1353ed71a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-f62434729be0d8a2076f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-01b9-0900000000-dd043e9fd6bc62fc3818	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0009000000-4ad6f236f984048d7bf4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0900000000-e7a27e7c12d8389ace5b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-01b9-0900000000-650121cf1e6e20a77086	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-0900000000-1399579b037f5be1e43d	2021-09-20	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, DMSO-d6, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

2125

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Mastic gum (FDB009770)

Structure for FDB009770 (Mastic gum)