NPs Basic Information

Name
Butylated Hydroxytoluene
Molecular Formula C15H24O
IUPAC Name*
2,6-ditert-butyl-4-methylphenol
SMILES
CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
InChIKey
NLZUEZXRPGMBCV-UHFFFAOYSA-N
Synonyms
2,6-Di-tert-butyl-4-methylphenol; 128-37-0; Butylhydroxytoluene; 2,6-Di-tert-butyl-p-cresol; 2,6-Di-t-butyl-4-methylphenol; Ionol; BHT; DBPC; Dibunol; Stavox; Ionol CP; Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-; Impruvol; Kerabit; Topanol; Dalpac; Deenax; Ionole; Vianol; Antioxidant KB; 3,5-Di-tert-butyl-4-hydroxytoluene; 2,6-ditert-butyl-4-methylphenol; Antioxidant 4K; Sumilizer BHT; Topanol O; Topanol OC; Vanlube PC; Antioxidant DBPC; Sustane BHT; Tenamene 3; Vanlube PCX; Antioxidant 29; Antioxidant 30; Nonox TBC; Tenox BHT; Chemanox 11; Ionol 1; Agidol; Catalin CAO-3; Advastab 401; Ionol (antioxidant); BUKS; Parabar 441; Paranox 441; 2,6-Di-tert-butyl-4-cresol; Catalin antioxydant 1; Antrancine 8; Vulkanox KB; Di-tert-butyl-p-cresol; 2,6-Bis(1,1-dimethylethyl)-4-methylphenol; Ional; AO 4K; CAO 1; CAO 3; Di-tert-butyl-p-methylphenol; FEMA No. 2184; o-Di-tert-butyl-p-methylphenol; 4-Methyl-2,6-tert-butylphenol; 2,6-Di-tert-butyl-1-hydroxy-4-methylbenzene; 2,6-Di-tert-butyl-p-methylphenol; AO 29; NCI-C03598; 2,6-ditert-butyl-4-methyl-phenol; 2,6-DI-T-BUTYL-P-CRESOL; 4-Methyl-2,6-di-tert-butylphenol; Butyl hydroxy toluene; 2,6-Di-terc.butyl-p-kresol; 4-Hydroxy-3,5-di-tert-butyltoluene; P 21; Bht(food grade); 4-Methyl-2,6-di-terc. butylfenol; 2,6-Di-tert-butyl-4-methyl-phenol; 1-Hydroxy-4-methyl-2,6-di-tert-butylbenzene; Di-tert-butylcresol; Dbpc(technical grade); E321; p-Cresol, 2,6-di-tert-butyl-; NSC-6347; CHEMBL146; 2,6-ditertiary-butyl-p-cresol; INS NO.321; CHEBI:34247; INS-321; 1P9D0Z171K; 2,6-di-tert-butyl-4-methyl phenol; NCGC00091761-03; Tonarol; DSSTox_CID_216; Antioxidant MPJ; E-321; Antioxidant 4; Toxolan P; Alkofen BP; Swanox BHT; Tenamen 3; Antox QT; Antioxidant 264; DSSTox_RID_75440; Agidol 1; DSSTox_GSID_20216; Bht (food grade); Antioxidant T 501; Nocrac 200; Caswell No. 291A; Dbpc (technical grade); Annulex BHT; AOX 4K; AOX 4; Butylhydroxytoluenum; MFCD00011644; CAS-128-37-0; Butylohydroksytoluenu; CCRIS 103; Butylohydroksytoluenu [Polish]; Ionol CP-antioxidant; Di-tert-butyl-p-cresol (VAN); HSDB 1147; BHT 264; NSC 6347; EINECS 204-881-4; 2,6-Di-terc.butyl-p-kresol [Czech]; EPA Pesticide Chemical Code 022105; 2,6-Di-tert-butyl-4-methylhydroxybenzene; Popol; UNII-1P9D0Z171K; AI3-19683; 4-Methyl-2,6-di-terc. butylfenol [Czech]; Lowinox BHT; Nipanox BHT; BHT Swanox; BHT, food grade; 4-Methyl-2,6-di-t-butyl-phenol; Ionol BHT; Ralox BHT; 2, food grade; 3IM; Dibutyl-para-cresol; 2,6-bis(tert-butyl)-4-methylphenol; Spectrum_001790; BHT FCC/NF; SpecPlus_000768; Methyldi-tert-butylphenol; Spectrum3_001849; Spectrum5_001612; BHT [INCI]; Hydagen DEO (Salt/Mix); BHT [FCC]; EC 204-881-4; 2,6-di-Butyl-para-cresol; 2.6-di-t-butyl-p-cresol; SCHEMBL3950; 2,6-ditert-butyl-p-cresol; p-Cresol,6-di-tert-butyl-; Di-tert-Butylparamethylphenol; BSPBio_003238; KBioSS_002281; 2,6-di-tert.butyl-p-cresol; Di-tert-Butyl-4-methylphenol; MLS000069425; BIDD:ER0031; DivK1c_006864; SPECTRUM1600716; 2,6-bis-tert-butyl-p-cresol; 2,6-di-tert-butyl-paracresol; 2,6-di-tert. butyl-p-cresol; 2,6-di-tert.-butyl-p-cresol; 2,6-di-tert-butyl-para-cresol; 2,6-di-tert-Butyl-methylphenol; 2,6-ditertbutyl-4-methylphenol; DTXSID2020216; 2,6-di-t butyl-4-methylphenol; 2.6-di-t-butyl-4-methylphenol; FEMA 2184; KBio1_001808; KBio2_002280; KBio2_004848; KBio2_007416; KBio3_002738; 2,6-di-tert-butyl-4-methylenol; 2,6-di-tert-butyl-4methylphenol; 2,6-di-tert-butyl4-methylphenol; 2,6-di-tertbutyl-4-methylphenol; 2,6-ditert.butyl-4-methylphenol; NSC6347; 2,6-Di(tert-butyl)hydroxytoluene; 2,6-di(t-butyl)-4-methylphenol; 2,6-di-t- butyl-4-methylphenol; 2,6-di-t-butyl 4-methyl phenol; 2,6-di-t-butyl-4-methyl phenol; 2,6-di-t-butyl-4-methyl-phenol; 3,5-di-t-butyl-4-hydroxytoluene; HMS2091E21; HMS2231M22; HMS3369G17; HMS3750M21; Pharmakon1600-01600716; 2,1-dimethylethyl)-4-methylphenol; 2,6-di-tert-butyl 4-methylphenol; 2,6-di-tert-butyl-4 methylphenol; 2,6-di-tert-butyl4-methyl phenol; 2,6-di-tert.butyl-4-methylphenol; 2,6-ditert.-butyl-4-methylphenol; 2.6-di-tert-butyl-4-methylphenol; 4-methyl-2,6-di-tert.butylphenol; 2,6-di-ter-butyl-4-methyl-phenol; 2,6-Di-tert.-Butyl4-methylphenol; 2,6-ditertiarybutyl-4-methylphenol; 2.6-di- t-butyl- 4-methylphenol; AMY40200; HY-Y0172; STR04334; ZINC1481993; 2,6 -di-tert-butyl-4-methylphenol; 2,6-di(tert-butyl)-4-methylphenol; 2,6-Di-tert-butyl-p-cresol, 8CI; 2,6-di-tert.-butyl-4-methylphenol; Tox21_113537; Tox21_201093; Tox21_303408; 2,6-di-tert-butyl-p-cresol (BHT); 2,6-Di-tert-butyl-para-methylphenol; BDBM50079507; NSC759563; s6202; STL277184; 2,6-di-tert. butyl-4-methyl phenol; 2,6-Di-(tert-butyl)-4-methylphenol; AKOS000269037; Tox21_113537_1; CCG-207937; CS-W020053; NSC-759563; Phenol, 2,6-di-tert-butyl-4-methyl-; NCGC00091761-01; NCGC00091761-02; NCGC00091761-04; NCGC00091761-05; NCGC00091761-06; NCGC00091761-07; NCGC00257275-01; NCGC00258645-01; AC-10553; BUTYLHYDROXYTOLUENE [EP MONOGRAPH]; SMR000059076; 2,6-Di-tert-butyl-4-methylphenol, 99%; BUTYLHYDROXYTOLUENUM [WHO-IP LATIN]; SBI-0052890.P002; 2,6-Di-tert-butyl-4-methylphenol, >=99%; D0228; FT-0610731; Phenol,6-bis(1,1-dimethylethyl)-4-methyl-; 2,6-bis-(1,1-dimethylethyl)-4-methylphenol; 4-Methyl-2,6- di(1,1-dimethylethyl)phenol; 4-METHYL-2,6-DITERTIARY-BUTYL-PHENOL; EN300-52982; PK04_181024; 2,6-Di-tert-butyl-1-hydroxy-4-methyl benzene; D02413; D77866; MLS-0146297.0001; AB00053233_09; Phenol, 3,5-bis(1,1-dimethylethyl)-4-methyl-; 2,6-Bis(1,1-dimethylethyl)-4-methylphenol, 9CI; 2,6-Di-tert-butyl-4-methylphenol, puriss., 99%; A937188; AC-907/25014329; Q221945; SR-01000735918; SR-01000735918-2; W-108376; 9FC4DFC8-480D-487C-A74A-2EC9EECE92C4; BENZENE,1,3-DITERT.BUTYL,2-HYDROXY,5-METHYL; BRD-K53153417-001-01-3; BRD-K53153417-001-06-2; 2,6-D[(CH3)3C]2C6H2(CH3)OHi-tert-butyl-p-cresol; F0001-0395; Z764922868; 2,6-Di-tert-butyl-4-methylphenol, purum, >=99.0% (GC); WLN: 1X1 & 1 & R BQ E1 CX1 & 1 & 1; 2,6-Di-tert-butyl-4-methylphenol, >=99.0% (GC), powder; 2,6-Di-tert-butyl-4-methylphenol, SAJ first grade, >=99.0%; 2,6-Di-tert-butyl-4-methylphenol, tested according to Ph.Eur.; 3,5-Di-tert-4-butylhydroxytoluene (BHT), analytical standard; 2,6-Di-tert-butyl-4-methylphenol 1000 microg/mL in Acetonitrile; Butylhydroxytoluene, European Pharmacopoeia (EP) Reference Standard; 2,6-Di-tert-butyl-4-methylphenol, certified reference material, TraceCERT(R); 2,6-DI-TERT-BUTYL-P-CRESOL2,6-BIS(1,1-DIMETHYLETHYL)-4-METHYL-PHENOL
CAS 128-37-0
PubChem CID 31404
ChEMBL ID CHEMBL146
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 220.35 ALogp: 5.3
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.663

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.175 MDCK Permeability: 0.00001070
Pgp-inhibitor: 0.611 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.914 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.349 Plasma Protein Binding (PPB): 99.35%
Volume Distribution (VD): 4.792 Fu: 4.06%

ADMET: Metabolism

CYP1A2-inhibitor: 0.664 CYP1A2-substrate: 0.94
CYP2C19-inhibitor: 0.605 CYP2C19-substrate: 0.89
CYP2C9-inhibitor: 0.424 CYP2C9-substrate: 0.778
CYP2D6-inhibitor: 0.817 CYP2D6-substrate: 0.883
CYP3A4-inhibitor: 0.45 CYP3A4-substrate: 0.693

ADMET: Excretion

Clearance (CL): 5.655 Half-life (T1/2): 0.354

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.038
Drug-inuced Liver Injury (DILI): 0.034 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.138 Maximum Recommended Daily Dose: 0.656
Skin Sensitization: 0.715 Carcinogencity: 0.029
Eye Corrosion: 0.937 Eye Irritation: 0.964
Respiratory Toxicity: 0.659
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000725 0.739 D0H2DQ 0.372
ENC000708 0.694 D0W7WC 0.341
ENC000346 0.667 D09EBS 0.338
ENC000079 0.600 D0Y4DY 0.271
ENC000658 0.593 D00NJL 0.268
ENC000611 0.592 D01JFT 0.265
ENC000294 0.591 D0M8RC 0.242
ENC001382 0.574 D0X5NX 0.235
ENC001398 0.545 D06GIP 0.232
ENC000185 0.500 D05VIX 0.222
*Note: the compound similarity was calculated by RDKIT.