ContaminantDB: Salsolinol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 20:49:33 UTC

Update Date

2016-11-09 01:17:38 UTC

Accession Number

CHEM023091

Identification

Common Name

Salsolinol

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-(R)-Salsolinol	HMDB
(+)-Salsolinol	HMDB
(R)-(+)-Salsolinol	HMDB
1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline	HMDB
Salsolinol, (S)-isomer	HMDB
1-Methyl-6,7-dihydroxytetrahydroisoquinoline	HMDB
Salsolinol hydrobromide	HMDB
Salsolinol	HMDB
Salsolinol, (+-)-isomer	HMDB

Chemical Formula

C₁₀H₁₃NO₂

Average Molecular Mass

179.216 g/mol

Monoisotopic Mass

179.095 g/mol

CAS Registry Number

525-72-4

IUPAC Name

1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Traditional Name

(+)-salsolinol

SMILES

CC1NCCC2=C1C=C(O)C(O)=C2

InChI Identifier

InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3

InChI Key

IBRKLUSXDYATLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	6.71 g/L	ALOGPS
logP	0.16	ALOGPS
logP	0.96	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	8.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	51 m³·mol⁻¹	ChemAxon
Polarizability	19.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ik9-0900000000-ea926c78d9164b4155df	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0ab9-3295000000-9789c284ef49e7af9bff	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01q9-0900000000-2c29348adb1dba658757	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01ot-0900000000-a28325af4d693ae8c614	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00kb-0900000000-d89b4eb37f9694e3dbb2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0900000000-fd496b1ca2ec080ac77b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-2894c6730bbdd8586e0d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-b95a812b67613811248b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-e65251ff89ea89a15814	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0900000000-ce7a81f09123f28c4b24	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01ot-0900000000-2e943291c5430f91a8ff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0900000000-b73360d52cf5dff31b8d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-2821f1026dd4b464da9d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01ot-0900000000-39e018ed344d997de3b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0900000000-9e8d0f4134ccc42a8296	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0900000000-b99cb041281370993301	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-5cd66c681b07ac5f232e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01ot-0900000000-24e6da15427270ddc80c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 70V, Positive	splash10-03di-0900000000-3755faa761a6e281bf8b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-03di-0900000000-be13089127e47b801b60	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0900000000-d45c2139d9620f895f41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-1c070d491bdf6a8f80d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-7a8e025141a2d1299eb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06y9-3900000000-bed1ede28e58e633dcbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-f913db2f113ff2f73d08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-726420a5901821528a90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-5900000000-aaac23c6385c30ec14b5	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum