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Butyl-benzene
ID: ALA195441
Cas Number: 104-51-8
PubChem CID: 7705
Product Number: B128171, Order Now?
Max Phase: Preclinical
Molecular Formula: C10H14
Molecular Weight: 134.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms: Butyl-Benzene | N-Butylbenzene | Butylbenzene|N-BUTYLBENZENE|104-51-8|1-Phenylbutane|Benzene, butyl-|1-Butylbenzene|butyl-benzene|CHEMBL195441|S8XZ2901RZ|DTXSID6022472|CHEBI:44194|NSC-8465|MFCD00009463|N-BUTYL-4,4,4-D3-BENZENE|Butane, phenyl-|Butylbenzene, analytical standard|n-butyl benzene|N4B|HSDB 7211|NSC 8465|EINECS 203-209-7|BRN 1903395|UNII-S8XZ2901RZ|4n-butylbenzene|AI3-00119|normalbutylbenzene|3-n-butylbenzene|normal butylbenzene|Normal-butylbenzene|Benzene, n-butyl-|Butylbenzene, >=99%Show More⌵
Canonical SMILES: CCCCc1ccccc1
Standard InChI: InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
Standard InChI Key: OCKPCBLVNKHBMX-UHFFFAOYSA-N
Molfile:
RDKit 2D
10 10 0 0 0 0 0 0 0 0999 V2000
0.2858 -0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -0.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 -1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -0.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 1.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1431 2.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 6 1 0
1 7 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
7 8 1 0
8 9 1 0
9 10 1 0
M END
Associated Targets(Human)
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 |
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 134.22 | Molecular Weight (Monoisotopic): 134.1096 | AlogP: 3.03 | #Rotatable Bonds: 3 |
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: 3.82 | CX LogD: 3.82 |
Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.60 | Np Likeness Score: -0.20 |
References
1. Graves AP, Brenk R, Shoichet BK.. (2005) Decoys for docking., 48 (11): [PMID:15916423] [10.1021/jm0491187] |
2. Korhonen LE, Rahnasto M, Mähönen NJ, Wittekindt C, Poso A, Juvonen RO, Raunio H.. (2005) Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors., 48 (11): [PMID:15916432] [10.1021/jm0489713] |
3. Toropov AA, Toropova AP, Raska I.. (2008) QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES., 43 (4): [PMID:17629592] [10.1016/j.ejmech.2007.05.007] |
4. PubChem BioAssay data set, |