Dihexyl phthalate

Details

• Internal ID: 949e9c7a-723d-41a4-85f2-35f8390f2dfb
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: dihexyl benzene-1,2-dicarboxylate
• SMILES (Canonical): CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC
• SMILES (Isomeric): CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC
• InChI: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
• InChI Key: KCXZNSGUUQJJTR-UHFFFAOYSA-N
• Popularity: 161 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.16
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

• 84-75-3
• Di-n-hexyl phthalate
• 68515-50-4
• Di-n-hexylphthalate
• dihexyl benzene-1,2-dicarboxylate
• 1,2-Benzenedicarboxylic acid, dihexyl ester
• Phthalic acid, dihexyl ester
• phthalic acid dihexyl ester
• Dihexyl 1,2-benzenedicarboxylate
• Dihexylester kyseliny ftalove
• 42MAH1QFG5
• Phthalic acid, bis-hexyl ester
• DTXSID6025068
• CHEBI:34678
• NSC-4817
• MFCD00043720
• 1,2-dihexyl benzene-1,2-dicarboxylate
• dihexylphthalate
• N-Dihexyl phthalate
• DTXCID505068
• Phthalic acid, bis-hexyl ester 10 microg/mL in Cyclohexane
• Bis(n-hexyl) phthalate
• Phthalic Acid Di-n-hexyl Ester
• Hexyl phthalate, 1,2-
• CAS-84-75-3
• CCRIS 6192
• Di(n-hexyl)phthalate
• HSDB 4490
• NSC 4817
• 1,2-Benzenedioic acid dihexyl ester
• AI3-04274 (USDA)
• EINECS 201-559-5
• Dihexylester kyseliny ftalove [Czech]
• UNII-42MAH1QFG5
• BRN 1886839
• AI3-04274
• 1, dihexyl ester
• WLN: 6OVR BVO6
• SCHEMBL50751
• BIDD:ER0642
• CHEMBL3181956
• DIHEXYL PHTHALATE [HSDB]
• NSC4817
• KCXZNSGUUQJJTR-UHFFFAOYSA-N
• Tox21_202420
• Tox21_300165
• Dihexyl phthalate, analytical standard
• AKOS015839890
• CS-W011931
• NCGC00247915-01
• NCGC00247915-02
• NCGC00254224-01
• NCGC00259969-01
• 68610-82-2
• AS-56842
• SY032083
• FT-0624940
• FT-0697120
• P1344
• S10762
• EN300-1073399
• 1,2-Benzenedicarboxylic acid, 1,2-dihexyl ester
• Q26841288
• F0001-2135

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.7112	71.12%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8914	89.14%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6096	60.96%
P-glycoprotein inhibitior	+	0.6055	60.55%
P-glycoprotein substrate	-	0.9390	93.90%
CYP3A4 substrate	-	0.6165	61.65%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.8318	83.18%
CYP2C19 inhibition	-	0.6765	67.65%
CYP2D6 inhibition	-	0.8275	82.75%
CYP1A2 inhibition	-	0.6448	64.48%
CYP2C8 inhibition	+	0.4476	44.76%
CYP inhibitory promiscuity	-	0.6788	67.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6923	69.23%
Carcinogenicity (trinary)	Warning	0.5091	50.91%
Eye corrosion	-	0.9274	92.74%
Eye irritation	+	0.9549	95.49%
Skin irritation	-	0.9337	93.37%
Skin corrosion	-	0.9948	99.48%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6641	66.41%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.8052	80.52%
skin sensitisation	-	0.8333	83.33%
Respiratory toxicity	-	1.0000	100.00%
Reproductive toxicity	-	0.8325	83.25%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.6411	64.11%
Acute Oral Toxicity (c)	IV	0.6802	68.02%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	+	0.8503	85.03%
Thyroid receptor binding	+	0.5610	56.10%
Glucocorticoid receptor binding	-	0.5960	59.60%
Aromatase binding	-	0.7663	76.63%
PPAR gamma	-	0.6708	67.08%
Honey bee toxicity	-	0.9940	99.40%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7653	76.53%
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	96.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.12%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.56%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	89.09%	90.17%
CHEMBL2885	P07451	Carbonic anhydrase III	88.78%	87.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.54%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.82%	94.73%
CHEMBL3891	P07384	Calpain 1	82.60%	93.04%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.89%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.01%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.00%	95.56%

Plants that contains it

• Cryptotaenia canadensis

Cross-Links

• PubChem: 6786
• LOTUS: LTS0057335
• wikiData: Q26841288