1-Phenylhexa-2,5-diyne

Details

• Internal ID: 1e93095a-bed9-4774-9108-df35bfddd46c
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: hexa-2,5-diynylbenzene
• SMILES (Canonical): C#CCC#CCC1=CC=CC=C1
• SMILES (Isomeric): C#CCC#CCC1=CC=CC=C1
• InChI: InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h1,5,7-8,10-11H,3,9H2
• InChI Key: PCCTZAAAANDNQS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀
• Molecular Weight: 154.21 g/mol
• Exact Mass: 154.078250319 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.09%	90.17%
CHEMBL2039	P27338	Monoamine oxidase B	90.78%	92.51%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.20%	94.62%
CHEMBL2581	P07339	Cathepsin D	89.03%	98.95%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	85.29%	96.42%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.20%	92.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.96%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.25%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.11%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.06%	93.81%

Plants that contains it

• Artemisia scoparia

Cross-Links

• PubChem: 57230899
• LOTUS: LTS0192343
• wikiData: Q105205607