NPs Basic Information
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Name |
Monobutyl phthalate
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| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
2-butoxycarbonylbenzoic acid
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| SMILES |
CCCCOC(=O)C1=CC=CC=C1C(=O)O
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| InChI |
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
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| InChIKey |
YZBOVSFWWNVKRJ-UHFFFAOYSA-N
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| Synonyms |
MONOBUTYL PHTHALATE; 131-70-4; Butyl hydrogen phthalate; 2-(Butoxycarbonyl)benzoic acid; Mono-n-butyl phthalate; 2-butoxycarbonylbenzoic acid; Phthalic acid, monobutyl ester; Monobutylphthalate; Phthalic acid mono-n-butyl ester; 1,2-Benzenedicarboxylic acid, monobutyl ester; 34-74-2; Phthalic Acid Monobutyl Ester; 1,2-Benzenedicarboxylic acid, 1-butyl ester; 2-(Butoxycarbonyl)benzoate; ZI46LWZ45G; CHEBI:88522; NSC-8479; mono-Butyl phthalate; Mono-n-butyl-phthalate; NSC 8479; Phthalic acid butyl ester; EINECS 205-036-2; UNII-ZI46LWZ45G; BRN 2051402; AI3-01768; 1, monobutyl ester; Butylhydrogenphthalate; Phthalic acid 1-butyl; 1,2-Benzenedicarboxylic Acid 1-Butyl Ester; DSSTox_CID_20002; DSSTox_RID_79438; BIDD:PXR0137; DSSTox_GSID_40002; SCHEMBL151027; CHEMBL2447930; DTXSID4040002; NSC8479; 2-(Butoxycarbonyl)benzoic acid #; PHTHALIC ACID, BUTYL ESTER; Phthalic acid, mono-n-butyl ester; HY-N7143; ZINC1586773; Tox21_300888; MFCD00043498; s5826; AKOS015888413; CS-W013116; mono-Butyl phthalate, analytical standard; NCGC00168325-01; NCGC00168325-02; NCGC00254792-01; AS-65709; CAS-131-70-4; 1,2-Benzenedicarboxylicacid,1-butyl ester; DB-042049; FT-0623310; FT-0672456; P1132; mono-Butyl phthalate, 97.0-103.0% (T); D70341; AG-205/06968036; J-006038; Q26841330; Phthalic acid, mono-n-butyl ester 100 microg/mL in Methyl-tert-butyl ether
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| CAS | 131-70-4 | |
| PubChem CID | 8575 | |
| ChEMBL ID | CHEMBL2447930 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 222.24 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.614 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.915 | MDCK Permeability: | 0.00002610 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.293 |
| 30% Bioavailability (F30%): | 0.91 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.545 | Plasma Protein Binding (PPB): | 82.72% |
| Volume Distribution (VD): | 0.192 | Fu: | 9.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.379 | CYP1A2-substrate: | 0.125 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.37 | CYP2C9-substrate: | 0.115 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.085 |
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ADMET: Excretion
| Clearance (CL): | 5.825 | Half-life (T1/2): | 0.807 |
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ADMET: Toxicity
| hERG Blockers: | 0.238 | Human Hepatotoxicity (H-HT): | 0.126 |
| Drug-inuced Liver Injury (DILI): | 0.786 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.003 |
| Skin Sensitization: | 0.17 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.028 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.233 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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