(+)-Erythraline (CED0021722)

Record Information

Version

1.0

Creation Date

2016-05-25 21:36:25 UTC

Update Date

2026-04-06 01:42:06 UTC

Accession Number

CHEM024280

Identification

Common Name

(+)-Erythraline

Class

Small Molecule

Description

(+)-Erythraline is an organic compound with the formula C18H19NO3 and an average molecular weight of 297.35 g/mol. (+)-Erythraline belongs to the erythrinanes, a subclass of erythrina alkaloids within the organic compounds. This compound is found in or released from 13 recorded sources across several sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. In the textiles, leather and furnishings sector, it is found in synthetic textiles as well as carpets and rugs. It is also recorded in food packaging within the food, food processing and cookware sector. Additionally, it is linked to medical devices in the healthcare, pharmaceuticals and veterinary products sector. In the energy, oil and gas sector and the industrial manufacturing and chemical processing sector, it is found in lubricants. One other sector is also recorded as a source. Recorded exposure routes for (+)-Erythraline include inhalation, oral, and touch.

Contaminant Type

PFAS
Phytotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Erythraline	HMDB

Chemical Formula

C₁₈H₁₉NO₃

Average Molecular Mass

297.348 g/mol

Monoisotopic Mass

297.136 g/mol

CAS Registry Number

466-77-3

IUPAC Name

19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2(10),3,8,15,17-pentaene

Traditional Name

19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2(10),3,8,15,17-pentaene

SMILES

COC1CC23N(CC=C2C=C1)CCC1=C3C=C2OCOC2=C1

InChI Identifier

InChI=1S/C18H19NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3

InChI Key

TVOFUERNMZTYRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Erythrina alkaloids

Sub Class

Erythrinanes

Direct Parent

Erythrinanes

Alternative Parents

Substituents

Erythrinane skeleton
Tetrahydroisoquinoline
Benzodioxole
Indole or derivatives
Aralkylamine
Benzenoid
Pyrroline
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Dialkyl ether
Ether
Azacycle
Acetal
Organoheterocyclic compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	1.05 g/L	ALOGPS
logP	2.01	ALOGPS
logP	2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.93 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.28 m³·mol⁻¹	ChemAxon
Polarizability	32.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-015i-0190000000-31a215c71d077d41cd3c	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-4ed4932343e54c47b889	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-0090000000-3f45afeb82d24f91e26f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052o-1690000000-ea46bd1a5bb5184fcba8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-e65fe867119975c81d74	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-118fb68f55dae0d84902	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-1190000000-17347a064f6a1d40eb77	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-620f87966eb750d6f48d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-0090000000-e0c9e93842a5dcbc6faf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0159-0290000000-50da91a2cb3d44278298	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-f0a7b42101b1968126a5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-6e7152719730c22b3e4a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001v-0190000000-8022183ddbfa6a633fa5	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
436.0	Log mg/kg	[250:780]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
7	Pesticides	Agriculture & land management	Not Available
120	Wires and cables	Electrical & Electronic Equipment	Not Available
121	Printed circuit boards	Electrical & Electronic Equipment	Not Available
125	Batteries	Electrical & Electronic Equipment	Not Available
130	Semiconductors	Electrical & Electronic Equipment	Not Available
138	Lubricants	Energy, oil & gas	Not Available
147	Food packaging	Food, food processing & cookware	Not Available
174	Lubricants	Industrial manufacturing & chemical processing	Not Available
234	Medical devices	Healthcare, pharmaceuticals & veterinary products	Not Available
451	Carpets and Rugs	Textiles, leather & furnishings	Not Available
454	Synthetic textiles	Textiles, leather & furnishings	Not Available
490		Personal care & cosmetics	Not Available
492	Cell phones	Electrical & Electronic Equipment	Not Available
493	Capacitors	Electrical & Electronic Equipment	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	268.736
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	733.962
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	46.2424
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	578.809
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	1587.81
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	1905.98
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	907.177
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	1940.7
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	1091.21
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	847.233
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	1618.49
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	1945.14
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	902.584
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	1222.31
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	1455.55
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	1065.21
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	1857.48
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	2426.09
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	3434.71
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	3699.32
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	1173.34
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	2841.81
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	2106.91
Click to view 3D structure	5-hydroxytryptamine receptor 3A	P46098	Humans	Predicted (SEA)	1423.86
Click to view 3D structure	X-box-binding protein 1	Q9R1S4	Rattus norvegicus	Predicted (SEA)	3.65891