Monobutyl phthalate

Details

• Internal ID: 3b928096-0155-421c-87df-9738914a8a00
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 2-butoxycarbonylbenzoic acid
• SMILES (Canonical): CCCCOC(=O)C1=CC=CC=C1C(=O)O
• SMILES (Isomeric): CCCCOC(=O)C1=CC=CC=C1C(=O)O
• InChI: InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
• InChI Key: YZBOVSFWWNVKRJ-UHFFFAOYSA-N
• Popularity: 522 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 131-70-4
• Butyl hydrogen phthalate
• 2-(Butoxycarbonyl)benzoic acid
• Mono-n-butyl phthalate
• Phthalic acid, monobutyl ester
• Monobutylphthalate
• 2-butoxycarbonylbenzoic acid
• Phthalic acid mono-n-butyl ester
• 1,2-Benzenedicarboxylic acid, monobutyl ester
• 34-74-2
• 1,2-Benzenedicarboxylic acid, 1-butyl ester
• Phthalic Acid Monobutyl Ester
• 2-(Butoxycarbonyl)benzoate
• ZI46LWZ45G
• DTXSID4040002
• CHEBI:88522
• NSC-8479
• MnBP
• mono-Butyl phthalate
• Mono-n-butyl-phthalate
• Phthalic acid, mono-n-butyl ester
• NSC 8479
• Phthalic acid butyl ester
• EINECS 205-036-2
• UNII-ZI46LWZ45G
• BRN 2051402
• AI3-01768
• -n-butyl-phthalate
• 1, monobutyl ester
• Butylhydrogenphthalate
• 1,2-Benzenedicarboxylic Acid 1-Butyl Ester
• BIDD:PXR0137
• SCHEMBL151027
• CHEMBL2447930
• DTXCID2020002
• NSC8479
• 2-(Butoxycarbonyl)benzoic acid #
• YZBOVSFWWNVKRJ-UHFFFAOYSA-N
• PHTHALIC ACID, BUTYL ESTER
• HY-N7143
• Tox21_300888
• MFCD00043498
• s5826
• AKOS015888413
• CS-W013116
• mono-Butyl phthalate, analytical standard
• NCGC00168325-01
• NCGC00168325-02
• NCGC00254792-01
• AS-65709
• CAS-131-70-4
• 1,2-Benzenedicarboxylicacid,1-butyl ester
• FT-0623310
• FT-0672456
• P1132
• mono-Butyl phthalate, 97.0-103.0% (T)
• D70341
• AG-205/06968036
• J-006038
• Q26841330
• Phthalic acid, mono-n-butyl ester 100 microg/mL in Methyl-tert-butyl ether

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.8304	83.04%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9097	90.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9390	93.90%
P-glycoprotein inhibitior	-	0.9732	97.32%
P-glycoprotein substrate	-	0.9513	95.13%
CYP3A4 substrate	-	0.6883	68.83%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8941	89.41%
CYP3A4 inhibition	-	0.9431	94.31%
CYP2C9 inhibition	-	0.7757	77.57%
CYP2C19 inhibition	-	0.6651	66.51%
CYP2D6 inhibition	-	0.9118	91.18%
CYP1A2 inhibition	-	0.5534	55.34%
CYP2C8 inhibition	+	0.4443	44.43%
CYP inhibitory promiscuity	-	0.9166	91.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6923	69.23%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9280	92.80%
Eye irritation	+	0.9874	98.74%
Skin irritation	-	0.6142	61.42%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7414	74.14%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.6922	69.22%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6368	63.68%
Acute Oral Toxicity (c)	III	0.9119	91.19%
Estrogen receptor binding	+	0.6448	64.48%
Androgen receptor binding	+	0.7536	75.36%
Thyroid receptor binding	-	0.5172	51.72%
Glucocorticoid receptor binding	-	0.6473	64.73%
Aromatase binding	-	0.7985	79.85%
PPAR gamma	+	0.7882	78.82%
Honey bee toxicity	-	0.9930	99.30%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.9880	98.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.64%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	91.68%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.50%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.50%	94.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.22%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.96%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.73%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.68%	95.50%
CHEMBL3891	P07384	Calpain 1	80.16%	93.04%

Plants that contains it

• Glycyrrhiza glabra

Cross-Links

• PubChem: 8575
• LOTUS: LTS0020034
• wikiData: Q26841330