2-Phenylethyl formate

Details

• Internal ID: e2e8614d-884e-4a0b-ac6a-c767b4eec2ee
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2-phenylethyl formate
• SMILES (Canonical): C1=CC=C(C=C1)CCOC=O
• SMILES (Isomeric): C1=CC=C(C=C1)CCOC=O
• InChI: InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChI Key: IKDIJXDZEYHZSD-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₂
• Molecular Weight: 150.17 g/mol
• Exact Mass: 150.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• Phenethyl formate
• 104-62-1
• Formic acid, 2-phenylethyl ester
• Phenethyl alcohol, formate
• Benzylcarbinyl formate
• Phenylethyl formate
• 2-Phenethyl formate
• 2-Phenethyl methanoate
• Benzeneethanol, formate
• Benzylcarbinyl methanoate
• FORMIC ACID, PHENETHYL ESTER
• FEMA No. 2864
• 2-Fenylethylester kyseliny mravenci
• Phenethyl formate (natural)
• NSC 404456
• Phenyl ethyl formate
• Benzyl carbinyl formate
• .beta.-Phenethyl formate
• EINECS 203-220-7
• .beta.-Phenylethyl formate
• Formic Acid Phenethyl Ester
• BRN 2044524
• UNII-3X97A637DJ
• AI3-18542
• 2-Fenylethylester kyseliny mravenci [Czech]
• 3X97A637DJ
• NSC-404456
• FORMIC ACID 2-PENTYLETHYL ESTER
• beta-Phenylethyl formate
• phenethylformate
• Formic acid phenethyl
• beta-Phenethyl formate
• beta -phenethyl formate
• beta -phenylethyl formate
• beta-phenyl ethyl formate
• 1-(Phenylethyl) Formate
• WLN: VHO2R
• 2-Phenylethyl formate, 9CI
• SCHEMBL26583
• Formic acid,2-phenylethyl ester
• DTXSID2059300
• PHENETHYL FORMATE [FHFI]
• CHEBI:87417
• FEMA 2864
• Formic Acid 2-Phenylethyl Ester
• IKDIJXDZEYHZSD-UHFFFAOYSA-
• Phenethyl formate, >=96%, FG
• Phenethyl alcohol, formate (8CI)
• BCP25275
• MFCD00021046
• NSC404456
• AKOS015900485
• LS-3029
• F0363
• FT-0626534
• E78940
• Q27159613
• InChI=1/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9181	91.81%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7186	71.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9620	96.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8378	83.78%
P-glycoprotein inhibitior	-	0.9918	99.18%
P-glycoprotein substrate	-	0.9683	96.83%
CYP3A4 substrate	-	0.6637	66.37%
CYP2C9 substrate	-	0.8132	81.32%
CYP2D6 substrate	-	0.7270	72.70%
CYP3A4 inhibition	-	0.9753	97.53%
CYP2C9 inhibition	-	0.8713	87.13%
CYP2C19 inhibition	-	0.6870	68.70%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	+	0.6623	66.23%
CYP2C8 inhibition	-	0.6103	61.03%
CYP inhibitory promiscuity	-	0.7527	75.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6056	60.56%
Eye corrosion	+	0.9019	90.19%
Eye irritation	+	0.9958	99.58%
Skin irritation	+	0.8415	84.15%
Skin corrosion	-	0.8738	87.38%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7428	74.28%
Micronuclear	-	0.9715	97.15%
Hepatotoxicity	+	0.5306	53.06%
skin sensitisation	+	0.5351	53.51%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.4568	45.68%
Acute Oral Toxicity (c)	III	0.8665	86.65%
Estrogen receptor binding	-	0.7947	79.47%
Androgen receptor binding	-	0.7133	71.33%
Thyroid receptor binding	-	0.8886	88.86%
Glucocorticoid receptor binding	-	0.7943	79.43%
Aromatase binding	-	0.7232	72.32%
PPAR gamma	-	0.7595	75.95%
Honey bee toxicity	-	0.7812	78.12%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.6479	64.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.11%	94.62%
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.62%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.49%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.22%	96.09%
CHEMBL3891	P07384	Calpain 1	84.00%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.27%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.19%	99.17%

Plants that contains it

• Achillea abrotanoides
• Coffea arabica
• Plumeria rubra
• Vanilla planifolia

Cross-Links

• PubChem: 7711
• NPASS: NPC261235
• LOTUS: LTS0068441
• wikiData: Q27159613