Bismuth (CED0001411)

Record Information

Version

1.0

Creation Date

2016-05-19 04:38:10 UTC

Update Date

2026-08-18 10:53:46 UTC

Accession Number

CHEM014896

Identification

Common Name

Bismuth

Class

Small Molecule

Description

Bismuth belongs to the phenol ethers, a class of benzenoids within the organic compounds. It has a chemical formula of C11H15ClO and an average molecular weight of 198.69 g/mol. In industrial contexts, this compound serves as a corrosion inhibitor and is also identified as a degradant or impurity. Bismuth has been released from or found in six recorded sources. Within the building and construction sector, it is associated with ceilings, floors, stairs, and ramps. In the field of electrical and electronic equipment, it is found in antennas, amplifiers, and adjustable resistors. Regarding plastics, the compound has not been detected in polyethylene terephthalate.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅ClO

Average Molecular Mass

198.690 g/mol

Monoisotopic Mass

198.081 g/mol

CAS Registry Number

7440-69-9

IUPAC Name

1-(4-chlorobutoxy)-3-methylbenzene

Traditional Name

1-(4-chlorobutoxy)-3-methylbenzene

SMILES

CC1=CC(OCCCCCl)=CC=C1

InChI Identifier

InChI=1S/C11H15ClO/c1-10-5-4-6-11(9-10)13-8-3-2-7-12/h4-6,9H,2-3,7-8H2,1H3

InChI Key

FVBUVUOPHWUVCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Toluene
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0097 g/L	ALOGPS
logP	3.83	ALOGPS
logP	3.57	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.42 m³·mol⁻¹	ChemAxon
Polarizability	22.45 Å³	ChemAxon
Number of Rings	1	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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-2900000000-35b00b4c3a3865bb5e72	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06r5-7900000000-3a8c93526e56c45be47e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9100000000-9db1c8bdf37371a05529	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-eacf7d4a3fbaed6cd341	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-1eb790a0380bcf1ebd3f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-4900000000-f32d15326308c47ad5a1	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
1229.0	Log mg/kg	[690:2200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	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(3) dopamine receptor	P35462	Humans	Predicted (SEA)	681.959
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	50.7577
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	954.276
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	952.719
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	1006.75
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	1609.3
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	1943.66
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	2217.22
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	705.314
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	2517.57
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	1065.76
Click to view 3D structure	Dihydrofolate reductase	P00381	Lactobacillus casei	Predicted (SEA)	48.4222
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	255.735
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	163.639
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	762.689
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	507.733
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	902.74
Click to view 3D structure	Dihydrofolate reductase	P00378	Gallus gallus	Predicted (SEA)	20.1629
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	421.554
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	422.721
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	1192.88
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	595.157
Click to view 3D structure	Potassium voltage-gated channel subfamily A member 7	Q96RP8	Humans	Predicted (SEA)	10.7432
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	375.934
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	383.096