ContaminantDB: 1,2,4-Butanetriol

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:45:59 UTC

Update Date

2016-11-09 01:15:42 UTC

Accession Number

CHEM017940

Identification

Common Name

1,2,4-Butanetriol

Class

Small Molecule

Description

A triol that is butane carrying three hydroxy substituents at position 1, 2 and 4.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,4-Butantriol	ChEBI
1,2,4-Trihydroxybutane	ChEBI
1,3,4-Butanetriol	ChEBI
Butanetriol	MeSH

Chemical Formula

C₄H₁₀O₃

Average Molecular Mass

106.120 g/mol

Monoisotopic Mass

106.063 g/mol

CAS Registry Number

3068-00-6

IUPAC Name

butane-1,2,4-triol

Traditional Name

1,2,4-butanetriol

SMILES

OCCC(O)CO

InChI Identifier

InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2

InChI Key

ARXKVVRQIIOZGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Polyol
Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1020 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.8	ChemAxon
logS	0.98	ALOGPS
pKa (Strongest Acidic)	14.21	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	25.38 m³·mol⁻¹	ChemAxon
Polarizability	10.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0udi-0910000000-f6c6d42f96ec1cee2dd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-9300000000-a80a0fde785bc418f779	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0072-9000000000-6b1300fc6f2a2dab900d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9000000000-98b53af19d23a19f1137	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9800000000-fc723d93ccf53a6d3412	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a70-9100000000-6fa20af75ddcb303fe37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-ffa886c196ef003b2c31	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

HMDB0240298

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-16716

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

1,2,4-Butanetriol

Chemspider ID

Not Available

ChEBI ID

88063

PubChem Compound ID

18302

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22898718

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25008973

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26498325

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26670289

1,2,4-Butanetriol (CHEM017940)

Structure for CHEM017940: 1,2,4-Butanetriol