3-Ethylbenzaldehyde

Details

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Internal ID fee60e45-a4c5-4637-90dc-0d9402ac7ce7
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
IUPAC Name 3-ethylbenzaldehyde
SMILES (Canonical) CCC1=CC(=CC=C1)C=O
SMILES (Isomeric) CCC1=CC(=CC=C1)C=O
InChI InChI=1S/C9H10O/c1-2-8-4-3-5-9(6-8)7-10/h3-7H,2H2,1H3
InChI Key LLYXUFQXCNIGDG-UHFFFAOYSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C9H10O
Molecular Weight 134.17 g/mol
Exact Mass 134.073164938 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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34246-54-3
m-Ethylbenzaldehyde
Benzaldehyde, 3-ethyl-
3-Ethyl-benzaldehyde
EINECS 251-896-7
SCHEMBL291613
DTXSID90187819
BCP06175
BIS(TRI-N-BUTYLTIN)ITACONATE
CL8323
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3-Ethylbenzaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9973 99.73%
Caco-2 + 0.9386 93.86%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.5832 58.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8575 85.75%
OATP1B3 inhibitior + 0.9635 96.35%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8945 89.45%
P-glycoprotein inhibitior - 0.9860 98.60%
P-glycoprotein substrate - 0.9322 93.22%
CYP3A4 substrate - 0.7071 70.71%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.6999 69.99%
CYP3A4 inhibition - 0.9762 97.62%
CYP2C9 inhibition - 0.9288 92.88%
CYP2C19 inhibition - 0.9297 92.97%
CYP2D6 inhibition - 0.9644 96.44%
CYP1A2 inhibition + 0.5679 56.79%
CYP2C8 inhibition - 0.8058 80.58%
CYP inhibitory promiscuity - 0.7501 75.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5881 58.81%
Carcinogenicity (trinary) Non-required 0.6537 65.37%
Eye corrosion + 0.9926 99.26%
Eye irritation + 0.9953 99.53%
Skin irritation + 0.9403 94.03%
Skin corrosion - 0.5676 56.76%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7179 71.79%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation + 0.9834 98.34%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.8889 88.89%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity - 0.7280 72.80%
Acute Oral Toxicity (c) III 0.9462 94.62%
Estrogen receptor binding - 0.9223 92.23%
Androgen receptor binding - 0.8541 85.41%
Thyroid receptor binding - 0.8273 82.73%
Glucocorticoid receptor binding - 0.9314 93.14%
Aromatase binding - 0.8335 83.35%
PPAR gamma - 0.9346 93.46%
Honey bee toxicity - 0.9483 94.83%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8328 83.28%

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
CHEMBL2581 P07339 Cathepsin D 97.06% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.33% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.37% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.30% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.75% 96.09%
CHEMBL240 Q12809 HERG 83.24% 89.76%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.78% 96.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.57% 90.24%

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.
Uncaria macrophylla

Cross-Links

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PubChem 118623
NPASS NPC242292