1-(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methanamine (CED0185163)

Record Information

Version

1.0

Creation Date

2016-06-03 12:29:35 UTC

Update Date

2026-03-26 19:51:00 UTC

SynCED ID

CED0185163

Secondary Accession Numbers

CHEM044703

Identification

Common Name

1-(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methanamine

Class

Small Molecule

Description

1-(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methanamine belongs to the anisoles, a subclass of phenol ethers within the organic compounds. This benzenoid compound has the formula C11H15NO2 and an average molecular weight of 193.25 g/mol. It has been identified in one recorded source, which is drinking water and water supply. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Mass

193.246 g/mol

Monoisotopic Mass

193.110 g/mol

CAS Registry Number

73344-75-9

IUPAC Name

{3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methanamine

Traditional Name

{3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methanamine

SMILES

COC1=C(OC)C=C2C(CN)CC2=C1

InChI Identifier

InChI=1S/C11H15NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3,6,12H2,1-2H3

InChI Key

JDZSBHBIJDIACW-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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	0.71 g/L	ALOGPS
logP	1.43	ALOGPS
logP	1.04	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.32 m³·mol⁻¹	ChemAxon
Polarizability	21.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-0900000000-4406ebffbebc5a77ca1d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-ddcb082d6aa8b8c3feea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01td-5900000000-bca8c9423d534f594b02	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-815caf18462a393eb6e6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-cb34a731578e5f0f0e65	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-2900000000-2b95622ee6457301fcde	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1029.0 Log mg/kg [580:1800]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

Pathways

0 pathwaysPathway Source: PathBank

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	P18901	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.3 Statistical Significance 0.029 Supporting Reference Compounds 206 E-value 226.074
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.327 Statistical Significance 0.0221 Supporting Reference Compounds 172 E-value 171.735
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.3 Statistical Significance 0.0758 Supporting Reference Compounds 528 E-value 590.253
Click to view 3D structure	Acetylcholinesterase	P04058	Torpedo californica	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.321 Statistical Significance 0.0055 Supporting Reference Compounds 30 E-value 42.7392
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.34 Statistical Significance 0.006 Supporting Reference Compounds 29 E-value 46.5538
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.308 Statistical Significance 0.0052 Supporting Reference Compounds 40 E-value 40.7151
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.321 Statistical Significance 0.0383 Supporting Reference Compounds 209 E-value 298.318
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.429 Statistical Significance 0.0397 Supporting Reference Compounds 955 E-value 308.828
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.429 Statistical Significance 0.0214 Supporting Reference Compounds 380 E-value 166.675
Click to view 3D structure	Synaptic vesicular amine transporter	Q05940	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.373 Statistical Significance 7.10e-04 Supporting Reference Compounds 24 E-value 5.52729
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.321 Statistical Significance 0.0073 Supporting Reference Compounds 58 E-value 56.6742
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.351 Statistical Significance 0.0208 Supporting Reference Compounds 185 E-value 161.693
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.321 Statistical Significance 0.0356 Supporting Reference Compounds 406 E-value 277.221
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.34 Statistical Significance 0.0574 Supporting Reference Compounds 562 E-value 446.777
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.333 Statistical Significance 0.0908 Supporting Reference Compounds 1103 E-value 706.56
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.321 Statistical Significance 0.0256 Supporting Reference Compounds 206 E-value 199.528
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.351 Statistical Significance 0.0716 Supporting Reference Compounds 823 E-value 557.323
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.327 Statistical Significance 0.0426 Supporting Reference Compounds 372 E-value 331.482
Click to view 3D structure	Synaptic vesicular amine transporter	Q01827	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.373 Statistical Significance 0.002 Supporting Reference Compounds 18 E-value 15.7255
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.351 Statistical Significance 0.0686 Supporting Reference Compounds 686 E-value 533.968
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.321 Statistical Significance 0.0155 Supporting Reference Compounds 95 E-value 120.588
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.321 Statistical Significance 0.0916 Supporting Reference Compounds 953 E-value 713.41
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.321 Statistical Significance 0.0473 Supporting Reference Compounds 425 E-value 368.149
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.321 Statistical Significance 0.0328 Supporting Reference Compounds 201 E-value 255.268
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.351 Statistical Significance 0.0685 Supporting Reference Compounds 541 E-value 533.111