Acetylene

Details

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Internal ID e2c55d23-2427-402a-beca-b3ac77eb0fce
Taxonomy Acetylides
IUPAC Name acetylene
SMILES (Canonical) C#C
SMILES (Isomeric) C#C
InChI InChI=1S/C2H2/c1-2/h1-2H
InChI Key HSFWRNGVRCDJHI-UHFFFAOYSA-N
Popularity 39,883 references in papers

Physical and Chemical Properties

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Molecular Formula C2H2
Molecular Weight 26.04 g/mol
Exact Mass 26.0156500638 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.25
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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Ethyne
Acetylen
Narcylen
Ethine
Vinylene
74-86-2
Azetylen
C2H2
Ethin
HSDB 166
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Acetylene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9840 98.40%
Caco-2 + 0.5372 53.72%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Lysosomes 0.5856 58.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9805 98.05%
OATP1B3 inhibitior + 0.9615 96.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9386 93.86%
P-glycoprotein inhibitior - 0.9869 98.69%
P-glycoprotein substrate - 0.9976 99.76%
CYP3A4 substrate - 0.8600 86.00%
CYP2C9 substrate - 0.7594 75.94%
CYP2D6 substrate - 0.7843 78.43%
CYP3A4 inhibition - 0.9851 98.51%
CYP2C9 inhibition - 0.8811 88.11%
CYP2C19 inhibition - 0.9485 94.85%
CYP2D6 inhibition - 0.9777 97.77%
CYP1A2 inhibition - 0.8189 81.89%
CYP2C8 inhibition - 0.9947 99.47%
CYP inhibitory promiscuity - 0.8293 82.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.7183 71.83%
Carcinogenicity (trinary) Warning 0.4226 42.26%
Eye corrosion + 0.9744 97.44%
Eye irritation + 0.9897 98.97%
Skin irritation + 0.9478 94.78%
Skin corrosion + 0.6251 62.51%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7852 78.52%
Micronuclear - 0.6368 63.68%
Hepatotoxicity + 0.8927 89.27%
skin sensitisation + 0.7044 70.44%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.6968 69.68%
Acute Oral Toxicity (c) III 0.4923 49.23%
Estrogen receptor binding - 0.9360 93.60%
Androgen receptor binding - 0.9514 95.14%
Thyroid receptor binding - 0.8659 86.59%
Glucocorticoid receptor binding - 0.9022 90.22%
Aromatase binding - 0.9160 91.60%
PPAR gamma - 0.9109 91.09%
Honey bee toxicity - 0.7693 76.93%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.5000 50.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
No predicted targets yet!

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Panax ginseng
Panax notoginseng
Panax quinquefolius

Cross-Links

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PubChem 6326
NPASS NPC190342