Dipropyl phthalate

Details

• Internal ID: 93c8c7fa-bff9-4d07-91e5-b1ca39820484
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: dipropyl benzene-1,2-dicarboxylate
• SMILES (Canonical): CCCOC(=O)C1=CC=CC=C1C(=O)OCCC
• SMILES (Isomeric): CCCOC(=O)C1=CC=CC=C1C(=O)OCCC
• InChI: InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
• InChI Key: MQHNKCZKNAJROC-UHFFFAOYSA-N
• Popularity: 99 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 131-16-8
• Di-n-propylphthalate
• DI-N-PROPYL PHTHALATE
• Phthalic acid, dipropyl ester
• dipropyl benzene-1,2-dicarboxylate
• 1,2-Benzenedicarboxylic acid, dipropyl ester
• Dipropylphthalate
• Phthalic acid di-n-propyl ester
• CHEBI:60069
• 1,2-benzenedicarboxylic acid dipropyl ester
• 1,2-Benzenedicarboxylic acid, 1,2-dipropyl ester
• 8USP5Y77SS
• phthalic acid, bis-propyl ester
• DTXSID5031133
• NSC 15314;Di-n-Propyl phthalate
• NSC-15314
• N-Dipropyl phthalate
• Phthalic Acid Dipropyl Ester
• DTXCID3011133
• CAS-131-16-8
• EINECS 205-015-8
• NSC 15314
• UNII-8USP5Y77SS
• BRN 2332522
• AI3-01767
• Dipropyl phtalate
• 1, dipropyl ester
• 4-09-00-03174 (Beilstein Handbook Reference)
• Dipropyl phthalate, 98%
• Epitope ID:138713
• MLS002222366
• BIDD:ER0350
• SCHEMBL112063
• CHEMBL1483029
• Phthalic acid, di-n-propyl ester
• MQHNKCZKNAJROC-UHFFFAOYSA-N
• HMS3039L17
• NSC15314
• Tox21_201662
• Tox21_303379
• MFCD00009371
• AKOS015838979
• NCGC00090783-01
• NCGC00090783-02
• NCGC00090783-03
• NCGC00257273-01
• NCGC00259211-01
• BS-15188
• SMR001307293
• CS-0014049
• FT-0625198
• P0306
• D94471
• DIPROPYL ESTER1,2-BENZENEDICARBOXYLIC ACID
• J-005947
• Dipropyl phthalate, PESTANAL(R), analytical standard
• Q27127053

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.9058	90.58%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9086	90.86%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9538	95.38%
OATP1B3 inhibitior	+	0.9622	96.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6475	64.75%
P-glycoprotein inhibitior	-	0.8155	81.55%
P-glycoprotein substrate	-	0.9729	97.29%
CYP3A4 substrate	-	0.7006	70.06%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.9319	93.19%
CYP2C9 inhibition	-	0.6511	65.11%
CYP2C19 inhibition	-	0.5322	53.22%
CYP2D6 inhibition	-	0.8898	88.98%
CYP1A2 inhibition	+	0.6006	60.06%
CYP2C8 inhibition	-	0.7017	70.17%
CYP inhibitory promiscuity	-	0.6528	65.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6166	61.66%
Carcinogenicity (trinary)	Warning	0.5214	52.14%
Eye corrosion	-	0.8231	82.31%
Eye irritation	+	0.9629	96.29%
Skin irritation	-	0.8855	88.55%
Skin corrosion	-	0.9743	97.43%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6509	65.09%
Micronuclear	-	0.9326	93.26%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.5655	56.55%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	+	0.7836	78.36%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6194	61.94%
Acute Oral Toxicity (c)	IV	0.5493	54.93%
Estrogen receptor binding	-	0.5957	59.57%
Androgen receptor binding	+	0.5654	56.54%
Thyroid receptor binding	-	0.5698	56.98%
Glucocorticoid receptor binding	-	0.6679	66.79%
Aromatase binding	-	0.5945	59.45%
PPAR gamma	+	0.5393	53.93%
Honey bee toxicity	-	0.9889	98.89%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9831	98.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.24%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.33%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.72%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.12%	94.73%

Plants that contains it

• Eleutherococcus sessiliflorus

Cross-Links

• PubChem: 8559
• LOTUS: LTS0033408
• wikiData: Q27127053