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1-Ethyl-4-methyl-benzene

ID: ALA195384

Cas Number: 622-96-8

PubChem CID: 12160

Product Number: S49158, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H12

Molecular Weight: 120.19

Molecule Type: Small molecule

In stock!

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1ccc(C)cc1

Standard InChI:  InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

Standard InChI Key:  JRLPEMVDPFPYPJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.1792   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  1  2  0
  4  1  1  0
  5  4  2  0
  6  3  1  0
  7  2  1  0
  8  1  1  0
  9  7  1  0
  6  2  2  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(non-human)

E Lysozyme (95 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 120.19Molecular Weight (Monoisotopic): 120.0939AlogP: 2.56#Rotatable Bonds: 1
Polar Surface Area: 0.00Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.44CX LogD: 3.44
Aromatic Rings: 1Heavy Atoms: 9QED Weighted: 0.53Np Likeness Score: -0.97

References

1. Graves AP, Brenk R, Shoichet BK..  (2005)  Decoys for docking.,  48  (11): [PMID:15916423] [10.1021/jm0491187]
2. PubChem BioAssay data set,