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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
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
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: -0.97 |
References
1. Graves AP, Brenk R, Shoichet BK.. (2005) Decoys for docking., 48 (11): [PMID:15916423] [10.1021/jm0491187] |
2. PubChem BioAssay data set, |