SID17390011

ID: ALA1613350

Cas Number: 111-44-4

PubChem CID: 8115

Product Number: W10723, Order Now?

Max Phase: Preclinical

Molecular Formula: C4H8Cl2O

Molecular Weight: 143.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  ClCCOCCCl

Standard InChI:  InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2

Standard InChI Key:  ZNSMNVMLTJELDZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0077   -0.0592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -0.0592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1613350

   Bis(2-chloroethyl) ether

Molecule Features

Natural Product: Yes

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: 143.01

Molecular Weight (Monoisotopic): 141.9952

AlogP: 1.48

#Rotatable Bonds: 4

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: ┄

Heavy Atoms: 7

QED Weighted: 0.43

Np Likeness Score: -0.51

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays