Diisooctyl phthalate

Details

• Internal ID: 2062007d-6b1d-4b1d-9290-3c4cc89d59f1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: bis(6-methylheptyl) benzene-1,2-dicarboxylate
• SMILES (Canonical): CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C
• SMILES (Isomeric): CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C
• InChI: InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3
• InChI Key: IJFPVINAQGWBRJ-UHFFFAOYSA-N
• Popularity: 292 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27700969 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 6.43
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• Bis(6-methylheptyl) phthalate
• 27554-26-3
• Isooctyl phthalate
• Diop
• Di-iso-octyl phthalate
• 131-20-4
• Phthalic acid, diisooctyl ester
• Corflex 880
• bis(6-methylheptyl) benzene-1,2-dicarboxylate
• Flexol Plasticizer DIOP
• Hexaplas M/O
• Diisooctyl 1,2-benzenedicarboxylate
• 1,2-Benzenedicarboxylic acid, diisooctyl ester
• Phthalic acid, bis(6-methylheptyl)ester
• HSDB 588
• NSC 6381
• EINECS 248-523-5
• AI3-27697-X (USDA)
• UNII-6A121LGB40
• CHEBI:34710
• 6A121LGB40
• 1,2-Benzenedicarboxylic acid, 1,2-diisooctyl ester
• HEXAPLAS DIOP
• JAYFLEX DIOP
• Di(isooctyl) phthalate
• DIO (CHRIS Code)
• DSSTox_CID_7933
• Hexaplas M/O (Salt/Mix)
• DSSTox_RID_78618
• DSSTox_GSID_27933
• DIISOOCTYL O-PHTHALATE
• BIDD:ER0438
• SCHEMBL109014
• QSPL 045
• QSPL 083
• 1,2-Benzenedicarboxylic acid, bis(6-methylheptyl) ester
• CHEMBL3186540
• UNEM 5005
• DTXSID50873226
• Phthalic acid bis(6-methylheptyl)
• DIISOOCTYL PHTHALATE [HSDB]
• CBA55426
• NSC-6381
• Tox21_200466
• AKOS015916164
• Phthalic acid, bis-6-methylheptyl ester
• NCGC00248637-01
• NCGC00258020-01
• AS-17769
• CAS-27554-26-3
• LS-109348
• CS-0154229
• FT-0624988
• 1,2-Benzenedicarboxylic acid,diisooctyl ester
• 1,2Benzenedicarboxylic acid, diisooctyl ester
• D70235
• Q2532970
• 1,2-Benzenedicarboxylic Acid, 1,2-bis(6-Methylheptyl) Ester;1,2-Benzenedicarboxylic Acid bis(6-Methylheptyl) Ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	-	0.5368	53.68%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.9107	91.07%
OATP2B1 inhibitior	-	0.8573	85.73%
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	+	0.7469	74.69%
P-glycoprotein inhibitior	+	0.7216	72.16%
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	+	0.7690	76.90%
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	+	0.6739	67.39%
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	-	0.6346	63.46%
Androgen receptor binding	+	0.8696	86.96%
Thyroid receptor binding	+	0.5953	59.53%
Glucocorticoid receptor binding	-	0.5961	59.61%
Aromatase binding	-	0.6635	66.35%
PPAR gamma	-	0.6013	60.13%
Honey bee toxicity	-	0.9795	97.95%
Biodegradation	+	0.6250	62.50%
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

• Cistanche deserticola
• Cornus officinalis
• Eclipta prostrata
• Lythrum salicaria
• Nelumbo nucifera
• Panax ginseng
• Panax notoginseng
• Podophyllum hexandrum
• Pogostemon cablin
• Sesamum indicum
• Typha angustifolia
• Typha orientalis

Cross-Links

• PubChem: 33934
• NPASS: NPC270699
• LOTUS: LTS0124903
• wikiData: Q2532970