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Ethyl-benzene

ID: ALA371561

Cas Number: 100-41-4

PubChem CID: 7500

Product Number: W13690, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H10

Molecular Weight: 106.17

Molecule Type: Small molecule

In stock!

Associated Items:

Names and Identifiers

Synonyms: Ethylbenzene | ETHYLBENZENE|100-41-4|Phenylethane|Ethylbenzol|Benzene, ethyl-|Ethyl benzene|Aethylbenzol|Ethylenzene|Ethylbenzeen|Etilbenzene|Etylobenzen|alpha-Methyltoluene|1-ethylbenzene|NCI-C56393|HSDB 84|CCRIS 916|NSC 406903|EINECS 202-849-4|UNII-L5I45M5G0O|L5I45M5G0O|.alpha.-Methyltoluene|2618-00-0|DTXSID3020596|ETHYL-BENZENE|CHEBI:16101|AI3-09057|EB|NSC-406903|ETHYL-BETA,BETA,BETA-D3-BENZENE|DTXCID10596|CHEMBL371561|EC 202-849-4|ETHYL-ALPHA,ALPHA-D2-BENZENE-D5|ETHYLBENZENE (IARC)|ETHYLBENZShow More

Canonical SMILES:  CCc1ccccc1

Standard InChI:  InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

Standard InChI Key:  YNQLUTRBYVCPMQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0893    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  4  3  2  0
  5  3  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
M  END

Alternative Forms

  1. Parent:

    ALA371561

    ETHYLBENZENE

Associated Targets(Human)

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

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: 106.17Molecular Weight (Monoisotopic): 106.0783AlogP: 2.25#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: 2.93CX LogD: 2.93
Aromatic Rings: 1Heavy Atoms: 8QED Weighted: 0.51Np Likeness Score: -0.77

References

1. Graves AP, Brenk R, Shoichet BK..  (2005)  Decoys for docking.,  48  (11): [PMID:15916423] [10.1021/jm0491187]
2. Pérez-Garrido A, Morales Helguera A, Abellán Guillén A, Cordeiro MN, Garrido Escudero A..  (2009)  Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins.,  17  (2): [PMID:19056282] [10.1016/j.bmc.2008.11.040]
3. PubChem BioAssay data set, 
4. 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]
5. Merski M, Shoichet BK..  (2013)  The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.,  56  (7): [PMID:23473072] [10.1021/jm301823g]
6. PubChem BioAssay data set, 
7. Fujita T, Nishioka T, Nakajima M..  (1977)  Hydrogen-bonding parameter and its significance in quantitative structure--activity studies.,  20  (8): [PMID:894678] [10.1021/jm00218a017]
8. Hansch C, Grieco C, Silipo C, Vittoria A..  (1977)  Quantitative structure-activity relationship of chymotrypsin-ligand interactions.,  20  (11): [PMID:915902] [10.1021/jm00221a013]
9. Hopfinger AJ, Battershell RD..  (1976)  Application of SCAP to drug design. 1. Prediction of octanol-water partition coefficients using solvent-dependent conformational analyses.,  19  (5): [PMID:1271397] [10.1021/jm00227a001]
10. Yalkowsky SH, Valvani SC..  (1976)  Partition coefficients and surface areas of some alkylbenzenes.,  19  (5): [PMID:1271417] [10.1021/jm00227a031]