Benzyl butyl phthalate

Details

• Internal ID: 59337348-70b4-40f4-9c89-ffa6089175bb
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate
• SMILES (Canonical): CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
• SMILES (Isomeric): CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
• InChI: InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
• InChI Key: IRIAEXORFWYRCZ-UHFFFAOYSA-N
• Popularity: 1,621 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 85-68-7
• BUTYL BENZYL PHTHALATE
• Sicol
• Palatinol BB
• Santicizer 160
• Butylbenzyl phthalate
• Unimoll BB
• Benzyl n-butyl phthalate
• n-Butyl benzyl phthalate
• Sicol 160
• 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester
• Butylbenzylphthalate
• Phthalic acid, benzyl butyl ester
• BBP
• NCI-C54375
• NSC 71001
• Butyl phenylmethyl 1,2-benzenedicarboxylate
• 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate
• DTXSID3020205
• Benzyl-butylester kyseliny ftalove
• YPC4PJX59M
• CHEBI:34595
• NSC-71001
• Benzyl Butyl Benzene-1,2-Dicarboxylate
• NCGC00090780-04
• 1,2-Benzenedicarboxylic acid, 1-butyl 2-(phenylmethyl) ester
• DTXCID70205
• Benzyl butylphthalate
• Phthalic acid, benzylbutyl ester
• Caswell No. 125G
• Spatozoate
• Phthalic Acid Benzyl Butyl Ester
• 1,2-Benzene-3,4,5,6-d4-dicarboxylic acid, butyl phenylmethyl ester
• CAS-85-68-7
• benzylbutylphthalate
• Ketjenflex 160
• CCRIS 104
• Benzyl butyl phthalate, analytical standard
• Diacizer D 160
• Santicizer S 160
• HSDB 2107
• EINECS 201-622-7
• UNII-YPC4PJX59M
• BRN 2062204
• Benzyl-butylester kyseliny ftalove [Czech]
• AI3-14777
• MFCD00009440
• benzyl-butyl-phthalate
• Spectrum_001977
• 4mg6
• Benyl n-butyl phthalate
• butyl phenylmethyl ester
• SpecPlus_000622
• Spectrum2_001805
• Spectrum3_000871
• Spectrum4_000711
• Spectrum5_002070
• WLN: QVR BVO1R
• EC 201-622-7
• O2-benzyl O1-butyl benzene-1,2-dicarboxylate
• 1, butyl phenylmethyl ester
• SCHEMBL49678
• BSPBio_002541
• KBioGR_001261
• KBioSS_002543
• MLS002177799
• Benzyl butyl phthalate, 98%
• BIDD:ER0643
• DivK1c_006718
• SPBio_001789
• 1-Benzyl 2-butyl phthalate #
• CHEMBL1450327
• KBio1_001662
• KBio2_002534
• KBio2_005102
• KBio2_007670
• KBio3_002041
• HMS3039O09
• NSC71001
• Tox21_202991
• Tox21_400057
• CCG-39615
• s5822
• BUTYL BENZYL PHTHALATE [HSDB]
• BUTYL BENZYL PHTHALATE [IARC]
• BUTYL BENZYL PHTHALATE [INCI]
• AKOS015839717
• phthalic acid benzyl ester butyl ester
• CS-W012054
• HY-W011338
• NCGC00090780-01
• NCGC00090780-02
• NCGC00090780-03
• NCGC00090780-05
• NCGC00260536-01
• SMR001261796
• FT-0655622
• FT-0662711
• P0288
• Q414809
• Q-101286
• BRD-K34359596-001-02-1
• Phthalic acid, benzylbutyl ester 1000 microg/mL in Cyclohexane
• Benzyl butyl phthalate, certified reference material, TraceCERT(R)
• 27G

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.7537	75.37%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8937	89.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9142	91.42%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7079	70.79%
P-glycoprotein inhibitior	+	0.7593	75.93%
P-glycoprotein substrate	-	0.9230	92.30%
CYP3A4 substrate	-	0.5757	57.57%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.8656	86.56%
CYP2C9 inhibition	+	0.6392	63.92%
CYP2C19 inhibition	+	0.7626	76.26%
CYP2D6 inhibition	-	0.8676	86.76%
CYP1A2 inhibition	+	0.7836	78.36%
CYP2C8 inhibition	+	0.5890	58.90%
CYP inhibitory promiscuity	+	0.6180	61.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6523	65.23%
Carcinogenicity (trinary)	Warning	0.5378	53.78%
Eye corrosion	-	0.9480	94.80%
Eye irritation	-	0.5108	51.08%
Skin irritation	-	0.8545	85.45%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7629	76.29%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5806	58.06%
skin sensitisation	-	0.9436	94.36%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5864	58.64%
Acute Oral Toxicity (c)	III	0.8633	86.33%
Estrogen receptor binding	+	0.8905	89.05%
Androgen receptor binding	+	0.8420	84.20%
Thyroid receptor binding	+	0.5365	53.65%
Glucocorticoid receptor binding	-	0.5903	59.03%
Aromatase binding	+	0.7078	70.78%
PPAR gamma	+	0.6352	63.52%
Honey bee toxicity	-	0.9808	98.08%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.56%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.10%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.75%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.94%	86.33%
CHEMBL3891	P07384	Calpain 1	89.99%	93.04%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.25%	92.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.00%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.30%	94.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.27%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.19%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.06%	94.73%

Plants that contains it

• Lolium arundinaceum

Cross-Links

• PubChem: 2347
• LOTUS: LTS0229251
• wikiData: Q414809