Propylene oxide

ID: ALA2251584

Cas Number: 75-56-9

PubChem CID: 6378

Product Number: W13012, Order Now?

Max Phase: Preclinical

Molecular Formula: C3H6O

Molecular Weight: 58.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CO1

Standard InChI:  InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3

Standard InChI Key:  GOOHAUXETOMSMM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  4  4  0  0  0  0  0  0  0  0999 V2000
    5.7087   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231   -5.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -5.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087   -6.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  2  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251584

   PROPYLENE OXIDE

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 58.08

Molecular Weight (Monoisotopic): 58.0419

AlogP: 0.41

#Rotatable Bonds: ┄

Polar Surface Area: 12.53

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.37

CX LogD: 0.37

Aromatic Rings: ┄

Heavy Atoms: 4

QED Weighted: 0.37

Np Likeness Score: 0.45

References

1. Santos BM..  (2007)  Effects of propylene oxide doses on Cyperus and Belonolaimus control and nutrient absorption in tomato,  26  (12): [10.1016/j.cropro.2007.03.013]

Source

Source(1):

• Scientific Literature