| Common Name |
1,3-Diacetylpropane
| Description |
1,3-Diacetylpropane is an acetylated polyamine that can be found in urine.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29165 (1,3-Diacetylpropane)
| Synonyms |
Not Available
| Chemical Formlia |
C7H12O2
| Average Molecliar Weight |
128.169
| Monoisotopic Molecliar Weight |
128.083729628
| IUPAC Name |
heptane-2,6-dione
| Traditional Name |
heptane-2,6-dione
| CAS Registry Number |
Not Available
| SMILES |
CC(=O)CCCC(C)=O
| InChI Identifier |
InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3
| InChI Key |
VAIFYHGFLAPCON-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic oxygen compounds
| Sub Class |
Organooxygen compounds
| Direct Parent |
Ketones
| Alternative Parents |
Organic oxides
Hydrocarbon derivatives
| Substituents |
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Detected and Quantified
| Origin |
Not Available
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility14.1 mg/mLALOGPS
logP0.56ALOGPS
logP0.71ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)19.24ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.24 m3·mol-1ChemAxon
Polarizability14.27 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Urine
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
UrineDetected but not Quantified Adlit (>18 years old)BothNormal
9464484
details
UrineDetected and Quantified0.255 +/- 0.237 umol/mmol creatinineAdlit (>18 years old)BothNot Available
9464484
details
|
| Abnormal Concentrations |
|
UrineDetected and Quantified0.096(0.012-0.211) umol/mmol creatinineAdlit (>18 years old)BothLeukemia
9464484
details
UrineDetected and Quantified0.096 +/- 0.012 umol/mmol creatinineAdlit (>18 years old)BothLeukemia
9464484
details
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
90831
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29165
| Metagene Link |
HMDB29165
| METLIN ID |
Not Available
| PubChem Compound |
100532
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Combretastatin A4
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 3039120
