ContaminantDB: Dihydroisocodeine

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:48:47 UTC

Update Date

2016-11-09 01:16:08 UTC

Accession Number

CHEM020124

Identification

Common Name

Dihydroisocodeine

Class

Small Molecule

Description

Dihydroisocodeine is an opioid.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Dihydrocodeine hydrochloride, (5alpha,6alpha)-isomer	MeSH
Dihydrocodeine bitartrate	MeSH
Dihydrocodeine tartrate (1:1), (5alpha,6alpha)-(R-(r,r))-isomer	MeSH
Contugesic	MeSH
Dihydrocodeine, thiocyanate salt (5alpha,6alpha)-isomer	MeSH
Paramol 118	MeSH
Dihydrocodeine, (5alpha,6beta)-isomer	MeSH
DHC Mundipharma	MeSH
Dihydrocodeine phosphate (1:1), (5alpha,6alpha)-isomer	MeSH
Paracodina	MeSH
Dihydrocodeine tartrate (1:1), (5alpha,6beta)-(R-(r,r))-isomer	MeSH
Tosidrin	MeSH
Dihydrocodeine	MeSH
Dicodin	MeSH
Dihydrocodeine acetate, (5alpha,6alpha)-isomer	MeSH
DHC Continus	MeSH
Rikodeine	MeSH
Paracodin	MeSH
Tiamon	MeSH
Dihydrocodeine, (5alpha,6beta,14alpha)-isomer	MeSH
Dihydrocodeine, (5alpha,6alpha,14alpha)-isomer	MeSH

Chemical Formula

C₁₈H₂₃NO₃

Average Molecular Mass

301.386 g/mol

Monoisotopic Mass

301.168 g/mol

CAS Registry Number

795-38-0

IUPAC Name

(1S,5R,13R,14R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-ol

Traditional Name

(1S,5R,13R,14R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-ol

SMILES

[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@]2([H])O

InChI Identifier

InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1

InChI Key

RBOXVHNMENFORY-KEMUOJQUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Phenanthrene
Tetralin
Coumaran
Anisole
Alkyl aryl ether
Aralkylamine
Piperidine
Benzenoid
Cyclic alcohol
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Organic oxygen compound
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	2.38 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.55	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	14.15	ChemAxon
pKa (Strongest Basic)	9.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.93 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	83.64 m³·mol⁻¹	ChemAxon
Polarizability	32.91 Å³	ChemAxon
Number of Rings	5	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0039000000-4238c0cb5fdead80193d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1097000000-268aed967a07602768ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-4090000000-d83fb9c3cca6f6a25d0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0019000000-7a43f703263f20cf36ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0069000000-1632a9b59a1a28a34817	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-0190000000-1fce2cd9c7f39a5982d1	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Dihydroisocodeine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5492898

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dihydroisocodeine (CHEM020124)

Structure for CHEM020124: Dihydroisocodeine