2-Ethylphenol

Details

• Internal ID: 90e00889-f874-4f01-81a3-ab93f9521642
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 2-ethylphenol
• SMILES (Canonical): CCC1=CC=CC=C1O
• SMILES (Isomeric): CCC1=CC=CC=C1O
• InChI: InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
• InChI Key: IXQGCWUGDFDQMF-UHFFFAOYSA-N
• Popularity: 592 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O
• Molecular Weight: 122.16 g/mol
• Exact Mass: 122.073164938 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 90-00-6
• o-Ethylphenol
• Phlorol
• Phenol, o-ethyl-
• Phenol, 2-ethyl-
• ETHYLPHENOL
• 1-Ethyl-2-hydroxybenzene
• 1-Hydroxy-2-ethylbenzene
• Phenol, ethyl-
• o-Ethyl phenol
• 2-Ethyl-phenol
• Florol [Czech]
• 25429-37-2
• NSC 10112
• o-Hydroxyethylbenzene
• Benzene, 1-ethyl-2-hydroxy-
• CCRIS 6038
• HSDB 5267
• 2-Ethylphenol-d10
• EINECS 201-958-4
• MFCD00002249
• BRN 1099397
• UNII-C27Y543KVA
• UNII-355O0P4JU7
• DTXSID1022479
• CHEBI:34275
• 355O0P4JU7
• NSC-10112
• 4-06-00-03011 (Beilstein Handbook Reference)
• DTXCID702479
• CAS-90-00-6
• 721429-63-6
• 2-ethyl phenol
• Fenol, 2-etil-
• EPL (CHRIS Code)
• 2-Ethylphenol, 99%
• 2-ETHYLPHENOL [MI]
• SCHEMBL51108
• BIDD:ER0661
• C27Y543KVA
• CHEMBL321029
• SGCUT00114
• NSC10112
• STR06133
• to_000008
• Tox21_202327
• Tox21_302885
• AKOS000119353
• LS-1904
• NCGC00091780-01
• NCGC00091780-02
• NCGC00256439-01
• NCGC00259876-01
• 2-Ethylphenol 100 microg/mL in Methanol
• SY012952
• 2-Ethylphenol 1000 microg/mL in Methanol
• METACRESOL IMPURITY E [EP IMPURITY]
• CS-0152504
• E0160
• FT-0612290
• EN300-20199
• 2-Ethylphenol, PESTANAL(R), analytical standard
• J-509333
• Q27115959
• Z104477226
• InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H
• JZ1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9601	96.01%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8585	85.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9536	95.36%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9406	94.06%
P-glycoprotein inhibitior	-	0.9928	99.28%
P-glycoprotein substrate	-	0.9839	98.39%
CYP3A4 substrate	-	0.7708	77.08%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	-	0.9536	95.36%
CYP2C9 inhibition	-	0.7543	75.43%
CYP2C19 inhibition	-	0.5986	59.86%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	+	0.6432	64.32%
CYP2C8 inhibition	-	0.9444	94.44%
CYP inhibitory promiscuity	-	0.6055	60.55%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5922	59.22%
Carcinogenicity (trinary)	Non-required	0.6018	60.18%
Eye corrosion	+	0.9890	98.90%
Eye irritation	+	0.9882	98.82%
Skin irritation	+	0.7767	77.67%
Skin corrosion	+	0.9403	94.03%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7326	73.26%
Micronuclear	-	0.8452	84.52%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.9778	97.78%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5614	56.14%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4853	48.53%
Acute Oral Toxicity (c)	III	0.5767	57.67%
Estrogen receptor binding	-	0.8800	88.00%
Androgen receptor binding	-	0.7085	70.85%
Thyroid receptor binding	-	0.8811	88.11%
Glucocorticoid receptor binding	-	0.9092	90.92%
Aromatase binding	-	0.8645	86.45%
PPAR gamma	-	0.8829	88.29%
Honey bee toxicity	-	0.9808	98.08%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9010	90.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.91%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.94%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.11%	86.33%

Plants that contains it

• Artemisia capillaris
• Cichorium endivia
• Conioselinum anthriscoides
• Glycyrrhiza glabra
• Ligusticum striatum
• Styrax
• Styrax benzoin

Cross-Links

• PubChem: 6997
• NPASS: NPC307235
• ChEMBL: CHEMBL321029
• LOTUS: LTS0231316
• wikiData: Q27115959