Cannabis Compound Database: Showing Compound Card for 1-Naphthol (CDB004997)

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Record Information

Version

1.0

Created at

2020-04-17 18:58:41 UTC

Updated at

2020-12-07 19:11:25 UTC

CannabisDB ID

CDB004997

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

1-Naphthol

Description

1-Naphthol, also known as alpha-naphthol or basf ursol ern, belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. A naphthol carrying a hydroxy group at position 1. 1-Naphthol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-Naphthol is found, on average, in the highest concentration within black walnuts. This could make 1-naphthol a potential biomarker for the consumption of these foods. 1-Naphthol is a potentially toxic compound. 1-Naphthol is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Hydroxynaphthalene	ChEBI
1-Naphthalenol	ChEBI
alpha-Hydroxynaphthalene	ChEBI
alpha-Naphthol	ChEBI
a-Hydroxynaphthalene	Generator
Α-hydroxynaphthalene	Generator
a-Naphthol	Generator
Α-naphthol	Generator
1-Naphthol, 1-(14)C-labeled	MeSH
1-Naphthol, 2-(13)C-labeled	MeSH
1-Naphthol, ion(1+)	MeSH
1-Naphthol, lithium salt	MeSH
1-Naphthol, potassium salt	MeSH
1-Naphthol, sodium salt	MeSH
1-Naphthyl alcohol	HMDB
alpha-Naphthyl alcohol	HMDB
BASF ursol ern	HMDB
Durafur developer D	HMDB
Fouramine ern	HMDB
Fourrine 99	HMDB
Fourrine ern	HMDB
furro ER	HMDB
nako TRB	HMDB
Naphthol-1	HMDB
Naphthyl-1-ol	HMDB
Tertral ern	HMDB
Ursol ern	HMDB
Zoba ern	HMDB

Chemical Formula

C₁₀H₈O

Average Molecular Weight

144.17

Monoisotopic Molecular Weight

144.0575

IUPAC Name

naphthalen-1-ol

Traditional Name

naphthol

CAS Registry Number

90-15-3

SMILES

OC1=C2C=CC=CC2=CC=C1

InChI Identifier

InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H

InChI Key

KJCVRFUGPWSIIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

1-naphthol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthol (CHEBI:10319 )
a small molecule (NAPHTHOL )

Ontology

Ingestion

Source:

Environmental:

Wastewater

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

Role

Indirect biological role:

Genotoxin

Environmental role:

Environmental contaminant

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.79	ALOGPS
logP	2.66	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.6	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	44.49 m³·mol⁻¹	ChemAxon
Polarizability	15.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00kf-2900000000-464e7ef19c6bd0e23869	2014-09-20	View Spectrum
GC-MS	1-Naphthol, non-derivatized, GC-MS Spectrum	splash10-014l-3900000000-61210a72d0e1913d7c72	Spectrum
GC-MS	1-Naphthol, non-derivatized, GC-MS Spectrum	splash10-014l-3900000000-61210a72d0e1913d7c72	Spectrum
Predicted GC-MS	1-Naphthol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kf-0900000000-c0995f3a682409c43837	Spectrum
Predicted GC-MS	1-Naphthol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0g4i-9850000000-192f1a8f4045c6c2e6a6	Spectrum
Predicted GC-MS	1-Naphthol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , negative	splash10-0006-0900000000-4e151ced4980c51dbed0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-014i-0900000000-8fc12807dac2f94e7aba	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-014i-0900000000-c536d76de8d3df4d5774	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0006-0900000000-95369892ad06085feeaa	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0006-0900000000-4359d09beb852a6b4d8d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0002-0900000000-81d05a973c3d900077c6	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-014j-0900000000-f42d4778921cb7d4089a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-0900000000-5eddad361f7fcd8098bf	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0002-0900000000-5d003cf06a82f555ebda	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0uxr-1900000000-6b7e7dbf4dd9988bdb69	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0udi-1900000000-8f3c86f1fed8a21368e1	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0006-0900000000-ec57dc12ddf60a2741f0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-0900000000-751c55e1dc2b820d2fb8	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014i-0900000000-0809d3facff6212072ef	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0gb9-1900000000-f5b727eb0fe4a390c043	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0900000000-49134c89950d7d99c9d1	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00kf-0900000000-b57369b32440fe60da1d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-014i-0900000000-8fc12807dac2f94e7aba	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-014i-0900000000-8a33e2a4035f1d5db4c6	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-17872f169fc1a3b9a589	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-7ff94ab855e29de86608	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-2900000000-54aee2dee46145420c78	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-3cb1d47c2a60e27a99d5	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-027fc605a3ec221e62c9	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1900000000-9d25f4653afbb98405fd	2015-04-25	View Spectrum