Acetaldehyde

Details

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Internal ID 7637d20d-8a67-43b1-ab28-66e3d3df916e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Short-chain aldehydes
IUPAC Name acetaldehyde
SMILES (Canonical) CC=O
SMILES (Isomeric) CC=O
InChI InChI=1S/C2H4O/c1-2-3/h2H,1H3
InChI Key IKHGUXGNUITLKF-UHFFFAOYSA-N
Popularity 36,652 references in papers

Physical and Chemical Properties

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Molecular Formula C2H4O
Molecular Weight 44.05 g/mol
Exact Mass 44.026214747 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.21
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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ethanal
75-07-0
acetic aldehyde
ethyl aldehyde
Acetaldehyd
Acetylaldehyde
aldehyde
Aldeide acetica
Acetic ethanol
Octowy aldehyd
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Acetaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 - 0.5286 52.86%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Mitochondria 0.4845 48.45%
OATP2B1 inhibitior - 0.8761 87.61%
OATP1B1 inhibitior + 0.9291 92.91%
OATP1B3 inhibitior + 0.9679 96.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9295 92.95%
P-glycoprotein inhibitior - 0.9863 98.63%
P-glycoprotein substrate - 0.9947 99.47%
CYP3A4 substrate - 0.8144 81.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8227 82.27%
CYP3A4 inhibition - 0.9876 98.76%
CYP2C9 inhibition - 0.9741 97.41%
CYP2C19 inhibition - 0.9800 98.00%
CYP2D6 inhibition - 0.9791 97.91%
CYP1A2 inhibition - 0.8641 86.41%
CYP2C8 inhibition - 0.9971 99.71%
CYP inhibitory promiscuity - 0.9511 95.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.7183 71.83%
Carcinogenicity (trinary) Non-required 0.6767 67.67%
Eye corrosion + 1.0000 100.00%
Eye irritation + 0.9810 98.10%
Skin irritation + 0.9407 94.07%
Skin corrosion + 0.8979 89.79%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7748 77.48%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation + 0.7726 77.26%
Respiratory toxicity - 0.9222 92.22%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.7842 78.42%
Acute Oral Toxicity (c) III 0.8284 82.84%
Estrogen receptor binding - 0.9189 91.89%
Androgen receptor binding - 0.9514 95.14%
Thyroid receptor binding - 0.8363 83.63%
Glucocorticoid receptor binding - 0.8989 89.89%
Aromatase binding - 0.8935 89.35%
PPAR gamma - 0.9038 90.38%
Honey bee toxicity - 0.8154 81.54%
Biodegradation + 0.9500 95.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.7291 72.91%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1963 P16473 Thyroid stimulating hormone receptor 39810.7 nM
39810.7 nM
Potency
Potency
via CMAUP
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.33% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 81.59% 94.73%

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.
Allium sativum
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera
Anemarrhena asphodeloides
Arctium lappa
Illicium verum
Triglochin maritima
Zanthoxylum bungeanum
Zanthoxylum schinifolium
Zingiber officinale

Cross-Links

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PubChem 177
NPASS NPC146289
ChEMBL CHEMBL170365