Diisodecyl Phthalate

Details

• Internal ID: f3b11ce1-aebe-42af-ac58-d16b468e2959
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: bis(8-methylnonyl) benzene-1,2-dicarboxylate
• InChI: InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
• InChI Key: ZVFDTKUVRCTHQE-UHFFFAOYSA-N
• Popularity: 678 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₆O₄
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.33960994 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 10.60
• Atomic LogP (AlogP): 7.99
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 18

Synonyms

• 26761-40-0
• Bis(8-methylnonyl) phthalate
• Di-iso-decyl phthalate
• 89-16-7
• 68515-49-1
• 19269-67-1
• bis(8-methylnonyl) benzene-1,2-dicarboxylate
• Phthalic acid, diisodecyl ester
• 1,2-Benzenedicarboxylic acid, bis(8-methylnonyl) ester
• 1,2-Benzenedicarboxylic acid, diisodecyl ester
• Phthalic acid, bis(8-methylnonyl) ester
• Phthalic Acid Diisodecyl Ester
• WF93T741QI
• CHEBI:34709
• Plasticized ddp
• Palatinol Z
• Vestinol DZ
• Diisodecylphthalate
• di-isodecyl phthalate
• DIDP (plasticizer)
• Bis(isodecyl)phthalate
• Di(i-decyl) phthalate
• Sicol 184
• Bis(isodecyl) phthalate
• 1,2-Benzenedicarboxylicacid,di-C9-11-branchedalkylesters,C10-rich
• Di-''isodecyl'' phthalate
• CCRIS 6194
• HSDB 930
• di(isodecyl) phthalate
• EINECS 247-977-1
• PX 120
• BRN 2171889
• UNII-WF93T741QI
• EINECS 201-884-2
• EINECS 271-091-4
• ?Diisodecyl phthalate
• Monodesmethylisoproturon
• DSSTox_CID_8666
• EC 271-091-4
• DSSTox_RID_78654
• DSSTox_GSID_28666
• SCHEMBL22307
• Bis-(8-methylnonyl)phthalate
• BIDD:ER0436
• CHEMBL3183266
• DTXSID50274032
• DIISODECYL PHTHALATE [HSDB]
• Tox21_300530
• MFCD00048389
• AKOS015888325
• CS-W013841
• Phthalic acid, bis-8-methylnonyl ester
• NCGC00248087-01
• NCGC00248087-02
• NCGC00254318-01
• CAS-68515-49-1
• FT-0606278
• FT-0667182
• FT-0667183
• FT-0696778
• P0299
• 1,2-Benzenedicarboxylic acid diisodecyl ester
• D97452
• Bis(8-methylnonyl) phthalate, analytical standard
• Diisodecyl phthalate, Selectophore(TM), >=99.0%
• Q904337
• 1,2-Benzenedicarboxylic acid, 1,2-diisodecyl ester
• 1,2-Benzenedicarboxylicacid,bis(8-methylnonyl)ester
• J-016536
• 1,2-Benzenedicarboxylic acid, 4,4'-carbonylbis-, 1,1',2,2'-tetraisodecyl ester
• 1,2-Benzenedicarboxylic acid, bis(8-methylnonyl) ester (9CI); Phthalic acid, bis(8-methylnonyl) ester (8CI); Diisodecyl phthalate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	-	0.6629	66.29%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.9107	91.07%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9731	97.31%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7502	75.02%
P-glycoprotein inhibitior	+	0.7637	76.37%
P-glycoprotein substrate	-	0.8922	89.22%
CYP3A4 substrate	-	0.5513	55.13%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8221	82.21%
CYP3A4 inhibition	-	0.7913	79.13%
CYP2C9 inhibition	-	0.7591	75.91%
CYP2C19 inhibition	-	0.7283	72.83%
CYP2D6 inhibition	-	0.8986	89.86%
CYP1A2 inhibition	-	0.7392	73.92%
CYP2C8 inhibition	-	0.8843	88.43%
CYP inhibitory promiscuity	-	0.8125	81.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6623	66.23%
Carcinogenicity (trinary)	Warning	0.5066	50.66%
Eye corrosion	-	0.9400	94.00%
Eye irritation	+	0.9629	96.29%
Skin irritation	-	0.9311	93.11%
Skin corrosion	-	0.9958	99.58%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4676	46.76%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.6106	61.06%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	+	0.5156	51.56%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.4755	47.55%
Acute Oral Toxicity (c)	IV	0.7863	78.63%
Estrogen receptor binding	-	0.6589	65.89%
Androgen receptor binding	+	0.8859	88.59%
Thyroid receptor binding	-	0.5532	55.32%
Glucocorticoid receptor binding	-	0.8662	86.62%
Aromatase binding	-	0.7428	74.28%
PPAR gamma	-	0.8546	85.46%
Honey bee toxicity	-	0.9795	97.95%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	90.24%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.70%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.73%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.12%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	84.50%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.02%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.80%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.48%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.72%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.89%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 33599
• LOTUS: LTS0111789
• wikiData: Q904337