Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E05BRC)
DIG Name
Tert-Butylhydroquinone
Synonyms    Click to Show/Hide the Synonyms of This DIG
tert-Butylhydroquinone; 1948-33-0; TBHQ; 2-tert-Butylhydroquinone; 2-tert-butylbenzene-1,4-diol; T-BUTYLHYDROQUINONE; MTBHQ; t-Butyl hydroquinone; 2-t-Butylhydroquinone; 2-tert-Butyl-1,4-benzenediol; Mono-tert-butylhydroquinone; Sustane; tert-Butyl-1,4-benzenediol; Mono-tertiarybutylhydroquinone; Tenox TBHQ; tertiary-Butylhydroquinone; 1,4-Benzenediol, 2-(1,1-dimethylethyl)-; Hydroquinone, tert-butyl-; Banox 20BA; 2-(1,1-Dimethylethyl)-1,4-benzenediol; 2-tert-Butyl(1,4)hydroquinone; 2-tertiary-butylhydroquinone; t-BHQ; 2-(tert-butyl)benzene-1,4-diol; tert-Butylhydrochinone; 2-t-Butyl-1,4-benzenediol; Tertiary butylhydroquinone; Eastman MTBHQ; NSC 4972; MFCD00002344; 1,4-Benzenediol (1,1-dimethylethyl)-; CHEBI:78886; tert-butyl-hydroquinone; NSC4972; UNII-C12674942B; 2-(1,1-dimethylethyl)benzene-1,4-diol; tert-Butylhydroquinone, 97%; NSC-4972; NCGC00013051-05; E319; DSSTox_CID_220; C12674942B; DSSTox_RID_75441; DSSTox_GSID_20220; Hydroquinone, t-butyl-; EYK; CAS-1948-33-0; monotertiary butyl hydroquinone; CCRIS 1447; HSDB 838; Butylhydroquinone, t-; Tenox 20; tert-butyl hydroquinone; Butylhydroquinone, tert-; EINECS 217-752-2; BRN 0637923; AI3-61039; 1-t-Butyl-1,4-dihydroxybenzene; Sustane TBHQ; Tenox TBHO; Tenox TBHQTBHQ; t-butyl-hydroquinone; tert-Butylhydroquinon; 2-t-butyl hydroquinone; PubChem14585; ACMC-1BWLA; tert.-butyl hydroquinone; 2-tert-butyl-hydroquinone; EC 217-752-2; NCIStruc1_000241; NCIStruc2_000017; SCHEMBL26745; MLS002222348; Mono-Tertiarybuytl Hydroquinone; CHEMBL242080; DTXSID6020220; NCI4972; WLN: QR DQ BX1&1&1; KUC109743N; ZINC388085; 1,4-dihydroxy-2-tert-butylbenzene; 2-tert-butyl-1,4-dihydroxybenzene; Tox21_110006; Tox21_110007; Tox21_202309; Tox21_300081; ANW-23659; BDBM50065387; CCG-37948; NCGC00013051; s4990; STK372011; AKOS003627061; CS-5774; DB07726; MCULE-3339750019; NE10178; NCGC00013051-01; NCGC00013051-02; NCGC00013051-03; NCGC00013051-04; NCGC00013051-06; NCGC00013051-07; NCGC00013051-08; NCGC00013051-09; NCGC00013051-10; NCGC00090788-01; NCGC00090788-02; NCGC00090788-03; NCGC00090788-04; NCGC00254178-01; NCGC00259858-01; AC-10579; AK-49529; BS-15862; NCI60_004196; SMR001253806; KSC-241-078-1; tert-Butylhydroquinone, analytical standard; DB-019879; HY-100489; B0833; FT-0652102; ST50824898; 2-(1,1-Dimethylethyl)-1,4-benzenediol, 9CI; Q662443; W-107698; BRD-K36452089-001-01-8; BRD-K36452089-001-02-6; F0001-0696; Z1945707490
DIG Function
Antioxidant
PubChem CID
16043
Formula
C10H14O2
Canonical SMILES
CC(C)(C)C1=C(C=CC(=C1)O)O
InChI
1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
InChIKey
BGNXCDMCOKJUMV-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=16043"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 166.22 Topological Polar Surface Area 40.5
XlogP 2.8 Complexity 148
Heavy Atom Count 12 Rotatable Bond Count 1
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 2
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Tyrosinase (TYR) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 54200 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID TYRO_HUMAN
      Nuclear receptor (NR)
            DBT Name: Pregnane X receptor (NR1I2) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 = 2000 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID NR1I2_HUMAN
      Other protein families (OPF)
            DBT Name: NFE2-related factor 2 (NRF2) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 = 91530 nM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID NF2L2_HUMAN
References
1 Effect of the tyrosinase inhibitor (S)-N-trans-feruloyloctopamine from garlic skin on tyrosinase gene expression and melanine accumulation in melanoma cells. Bioorg Med Chem Lett. 2015 Apr 1; 25(7):1476-8.
2 Identification of clinically used drugs that activate pregnane X receptors. Drug Metab Dispos. 2011 Jan; 39(1):151-9.
3 3-aroylmethylene-2,3,6,7-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4(11bH)-ones as potent Nrf2/ARE inducers in human cancer cells and AOM-DSS treated mice. J Med Chem. 2013 Oct 24; 56(20):7925-38.

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