Diisobutyl Phthalate Details
:
IUPAC Name
bis(2-methylpropyl) benzene-1,2-dicarboxylate
:Chemical Class
Ester
:CAS Registry Number
84-69-5
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 6782 |
| Molecular Weight (g/mol) | 278.343 |
| Molecular Formula | C16H22O4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| IUPAC Name | bis(2-methylpropyl) benzene-1,2-dicarboxylate |
| Canonical SMILES | CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C |
| PUBCHEM IUPAC INCHIKEY | MGWAVDBGNNKXQV-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -4.14 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 52.6 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.924 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 6.62494 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 84-69-5 | AMHR2 | Rattus norvegicus | diisobutyl phthalate results in increased expression of AMHR2 mRNA | increases^expression | 22112501 |
| 2 | 84-69-5 | AR | Homo sapiens | diisobutyl phthalate inhibits the reaction [Dihydrotestosterone binds to and results in increased activity of AR protein] | affects^binding|decreases^reaction|increases^activity | 15840436 |
| 3 | 84-69-5 | AR | Rattus norvegicus | diisobutyl phthalate binds to AR protein | affects^binding | 14565775 |
| 4 | 84-69-5 | BAX | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of BAX mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 5 | 84-69-5 | BCL2 | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in increased expression of BCL2 mRNA | affects^cotreatment|increases^expression | 28013214 |
| 6 | 84-69-5 | CASP8 | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of CASP8 mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 7 | 84-69-5 | CAT | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of CAT mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 8 | 84-69-5 | CCND2 | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of CCND2 mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 9 | 84-69-5 | CDKN2A | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in increased expression of CDKN2A mRNA | affects^cotreatment|increases^expression | 28013214 |
| 10 | 84-69-5 | CYP11A1 | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of CYP11A1 mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 11 | 84-69-5 | CYP11A1 | Rattus norvegicus | diisobutyl phthalate results in decreased expression of CYP11A1 mRNA | decreases^expression | 21633115|22112501 |
| 12 | 84-69-5 | CYP11A1 | Rattus norvegicus | diisobutyl phthalate results in decreased expression of CYP11A1 protein | decreases^expression | 16458459 |
| 13 | 84-69-5 | CYP11B1 | Rattus norvegicus | diisobutyl phthalate results in decreased expression of CYP11B1 mRNA | decreases^expression | 22112501 |
| 14 | 84-69-5 | CYP17A1 | Rattus norvegicus | diisobutyl phthalate results in decreased expression of CYP17A1 mRNA | decreases^expression | 22112501|28655647 |
| 15 | 84-69-5 | CYP19A1 | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of CYP19A1 mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 16 | 84-69-5 | ESR1 | Homo sapiens | diisobutyl phthalate binds to and results in increased activity of ESR1 protein | affects^binding|increases^activity | 15840436|27633901 |
| 17 | 84-69-5 | ESR1 | Homo sapiens | Tamoxifen inhibits the reaction [diisobutyl phthalate binds to and results in increased activity of ESR1 protein] | affects^binding|decreases^reaction|increases^activity | 15840436 |
| 18 | 84-69-5 | ESR1 | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of ESR1 mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 19 | 84-69-5 | ESR2 | Homo sapiens | diisobutyl phthalate binds to and results in increased activity of ESR2 protein | affects^binding|increases^activity | 27633901 |
| 20 | 84-69-5 | FLG | Homo sapiens | [FLG gene polymorphism affects the susceptibility to diisobutyl phthalate] which affects the abundance of mono-isobutyl phthalate | affects^abundance|affects^response to substance | 24380925 |
| 21 | 84-69-5 | FSHR | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of FSHR mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 22 | 84-69-5 | GPX1 | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of GPX1 mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 23 | 84-69-5 | GSR | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of GSR mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 24 | 84-69-5 | HMGCR | Rattus norvegicus | diisobutyl phthalate results in decreased expression of HMGCR mRNA | decreases^expression | 28655647 |
| 25 | 84-69-5 | HMGCS1 | Rattus norvegicus | diisobutyl phthalate results in decreased expression of HMGCS1 mRNA | decreases^expression | 28655647 |
| 26 | 84-69-5 | HSD17B3 | Rattus norvegicus | diisobutyl phthalate results in increased expression of HSD17B3 mRNA | increases^expression | 28655647 |
| 27 | 84-69-5 | HSD3B | Rattus norvegicus | diisobutyl phthalate results in decreased expression of HSD3B mRNA | decreases^expression | 22112501 |
| 28 | 84-69-5 | HSD3B1 | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of HSD3B1 mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 29 | 84-69-5 | INSL3 | Rattus norvegicus | diisobutyl phthalate results in decreased expression of INSL3 mRNA | decreases^expression | 22112501 |
| 30 | 84-69-5 | NR1I2 | Homo sapiens | diisobutyl phthalate results in increased activity of NR1I2 protein alternative form | increases^activity | 21227907 |
| 31 | 84-69-5 | NR1I3 | Homo sapiens | diisobutyl phthalate binds to NR1I3 protein | affects^binding | 25938866 |
| 32 | 84-69-5 | NR1I3 | Homo sapiens | [diisobutyl phthalate co-treated with Androstanols] results in increased activity of NR1I3 protein alternative form | affects^cotreatment|increases^activity | 21227907 |
| 33 | 84-69-5 | NR1I3 | Homo sapiens | diisobutyl phthalate results in increased activity of NR1I3 protein alternative form | increases^activity | 21227907 |
| 34 | 84-69-5 | PPARA | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of PPARA mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 35 | 84-69-5 | PPARG | Homo sapiens | diisobutyl phthalate binds to and results in increased activity of PPARG protein | affects^binding|increases^activity | 24155963|27633901 |
| 36 | 84-69-5 | PPARG | Homo sapiens | diisobutyl phthalate results in increased activity of PPARG protein | increases^activity | 26172262 |
| 37 | 84-69-5 | RXRG | Rattus norvegicus | diisobutyl phthalate results in decreased expression of RXRG mRNA | decreases^expression | 22112501 |
| 38 | 84-69-5 | SCARB1 | Rattus norvegicus | diisobutyl phthalate results in decreased expression of SCARB1 mRNA | decreases^expression | 22112501|28655647 |
| 39 | 84-69-5 | SOD1 | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of SOD1 mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 40 | 84-69-5 | SOX9 | Rattus norvegicus | diisobutyl phthalate results in increased expression of SOX9 mRNA | increases^expression | 22112501 |
| 41 | 84-69-5 | STAR | Mus musculus | [diethyl phthalate co-treated with Diethylhexyl Phthalate co-treated with Dibutyl Phthalate co-treated with diisononyl phthalate co-treated with diisobutyl phthalate co-treated with butylbenzyl phthalate] results in decreased expression of STAR mRNA | affects^cotreatment|decreases^expression | 28013214 |
| 42 | 84-69-5 | STAR | Rattus norvegicus | diisobutyl phthalate results in decreased expression of STAR mRNA | decreases^expression | 21633115|22112501|28655647 |
| 43 | 84-69-5 | STAR | Rattus norvegicus | diisobutyl phthalate results in decreased expression of STAR protein | decreases^expression | 16458459 |
| 44 | 84-69-5 | THRB | Homo sapiens | diisobutyl phthalate binds to and results in decreased activity of THRB protein | affects^binding|decreases^activity | 27633901 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 84-69-5 | Diisobutyl Phthalate |
Compound Image
2D Structure
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