1,3-Propanediol

Details

Top
Internal ID 0573f98d-30b8-4f33-8ac0-a876bac5f54b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
IUPAC Name propane-1,3-diol
SMILES (Canonical) C(CO)CO
SMILES (Isomeric) C(CO)CO
InChI InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChI Key YPFDHNVEDLHUCE-UHFFFAOYSA-N
Popularity 3,974 references in papers

Physical and Chemical Properties

Top
Molecular Formula C3H8O2
Molecular Weight 76.09 g/mol
Exact Mass 76.052429494 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP -1.00

Synonyms

Top
Propane-1,3-diol
504-63-2
Trimethylene glycol
1,3-Dihydroxypropane
1,3-Propylene glycol
2-Deoxyglycerol
1,3-Propylenediol
2-(Hydroxymethyl)ethanol
1,3-PROPANDIOL
beta-Propylene glycol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 1,3-Propanediol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2885 P07451 Carbonic anhydrase III 84.89% 87.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.82% 96.09%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Hypericum japonicum

Cross-Links

Top
PubChem 10442
NPASS NPC236761