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1-Ethyl-2-methyl-benzene
ID: ALA364233
Cas Number: 611-14-3
PubChem CID: 11903
Product Number: E123584, Order Now?
Max Phase: Preclinical
Molecular Formula: C9H12
Molecular Weight: 120.19
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1ccccc1C
Standard InChI: InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
Standard InChI Key: HYFLWBNQFMXCPA-UHFFFAOYSA-N
Molfile:
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
-0.7583 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1625 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1708 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0750 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7375 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3875 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 1 1 0
5 1 1 0
6 2 1 0
7 3 1 0
8 9 1 0
9 5 2 0
6 8 2 0
M END
Associated Targets(non-human)
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: 120.19 | Molecular Weight (Monoisotopic): 120.0939 | AlogP: 2.56 | #Rotatable Bonds: 1 |
Polar Surface Area: 0.00 | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.44 | CX LogD: 3.44 |
Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.53 | Np Likeness Score: -0.61 |