ContaminantDB: Zelandopam

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:43:39 UTC

Update Date

2026-04-15 17:37:39 UTC

Accession Number

CHEM020040

Identification

Common Name

Zelandopam

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-(S)-4-(3,4-Dihydroxyphenyl)-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline	MeSH
7,8-Dihydroxy-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline	MeSH
7,8-DDPTI	MeSH

Chemical Formula

C₁₅H₁₆ClNO₄

Average Molecular Mass

309.750 g/mol

Monoisotopic Mass

309.077 g/mol

CAS Registry Number

139233-53-7

IUPAC Name

(4R)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol hydrochloride

Traditional Name

(4R)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol hydrochloride

SMILES

Cl.[H][C@@]1(CNCC2=C1C=CC(O)=C2O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H15NO4.ClH/c17-12-3-1-8(5-14(12)19)10-6-16-7-11-9(10)2-4-13(18)15(11)20;/h1-5,10,16-20H,6-7H2;1H/t10-;/m1./s1

InChI Key

NHCWZEQEFHNLBQ-HNCPQSOCSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-phenyltetrahydroisoquinolines. 4-phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C4-atom of a tetrahydroisoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

4-phenyltetrahydroisoquinolines

Direct Parent

4-phenyltetrahydroisoquinolines

Alternative Parents

Substituents

4-phenyltetrahydroisoquinoline
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Secondary aliphatic amine
Secondary amine
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Hydrochloride
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	0.56 g/L	ALOGPS
logP	1.04	ALOGPS
logP	0.83	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	92.95 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	75.11 m³·mol⁻¹	ChemAxon
Polarizability	27.75 Å³	ChemAxon
Number of Rings	3	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	splash10-03di-0009000000-95c3eb49c92ca2595a53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0009000000-95c3eb49c92ca2595a53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0009000000-95c3eb49c92ca2595a53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-fb402f48f7fe3867b1a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-fb402f48f7fe3867b1a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0009000000-fb402f48f7fe3867b1a2	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

60196351

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

Zelandopam (CHEM020040)

Structure for CHEM020040: Zelandopam