NPs Basic Information

Name
tert-Butylhydroquinone
Molecular Formula C10H14O2
IUPAC Name*
2-tert-butylbenzene-1,4-diol
SMILES
CC(C)(C)C1=C(C=CC(=C1)O)O
InChI
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
Synonyms
tert-Butylhydroquinone; 1948-33-0; TBHQ; 2-tert-Butylhydroquinone; 2-tert-butylbenzene-1,4-diol; T-BUTYLHYDROQUINONE; MTBHQ; t-Butyl hydroquinone; 2-t-Butylhydroquinone; Mono-tert-butylhydroquinone; 2-tert-Butyl-1,4-benzenediol; Sustane; Mono-tertiarybutylhydroquinone; tert-Butyl-1,4-benzenediol; 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; Tertiary butylhydroquinone; tert-Butylhydrochinone; 2-t-Butyl-1,4-benzenediol; Butylhydroquinone, tert-; Eastman MTBHQ; NSC 4972; MFCD00002344; 1,4-Benzenediol (1,1-dimethylethyl)-; CHEBI:78886; tert-butyl-hydroquinone; NSC4972; NSC-4972; 2-(1,1-dimethylethyl)benzene-1,4-diol; 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; EINECS 217-752-2; BRN 0637923; 2-(tert-Butyl)benzene-1,4-diol(may occur to produce black solid); AI3-61039; Sustane TBHQ; Tenox TBHO; UNII-C12674942B; Tenox TBHQTBHQ; t-butyl-hydroquinone; tert-Butylhydroquinon; 2-t-butyl hydroquinone; tert.-butyl hydroquinone; 2-tert-butyl-hydroquinone; TBHQ [INCI]; TBHQ [FCC]; EC 217-752-2; NCIStruc1_000241; NCIStruc2_000017; SCHEMBL26745; tert-Butylhydroquinone, 97%; MLS002222348; BUTYLHYDROQUINONE,TERT-; Mono-Tertiarybuytl Hydroquinone; CHEMBL242080; INS NO.319; DTXSID6020220; INS-319; NCI4972; HYDROQUINONE,TERTIARY BUTYL; WLN: QR DQ BX1&1&1; KUC109743N; T-BUTYLHYDROQUINONE [HSDB]; ZINC388085; 1,4-dihydroxy-2-tert-butylbenzene; 2-tert-butyl-1,4-dihydroxybenzene; TERT-BUTYLHYDROQUINONE [II]; Tox21_110006; Tox21_110007; Tox21_202309; Tox21_300081; BDBM50065387; CCG-37948; NCGC00013051; s4990; STK372011; AKOS003627061; CS-5774; DB07726; 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; BS-15862; NCI60_004196; SMR001253806; SY001798; TERTIARY BUTYLHYDROQUINONE [MART.]; HYDROQUINONE,TERTIARY BUTYL [VANDF]; KSC-241-078-1; tert-Butylhydroquinone, analytical standard; DB-019879; HY-100489; B0833; E-319; FT-0652102; 2-(1,1-Dimethylethyl)-1,4-benzenediol, 9CI; D70420; EN300-120878; Q662443; W-107698; BRD-K36452089-001-01-8; BRD-K36452089-001-02-6; F0001-0696; Z1255402624
CAS 1948-33-0
PubChem CID 16043
ChEMBL ID CHEMBL242080
*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: 166.22 ALogp: 2.8
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.581

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.644 MDCK Permeability: 0.00002080
Pgp-inhibitor: 0.026 Pgp-substrate: 0.079
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.957
30% Bioavailability (F30%): 0.934

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.077 Plasma Protein Binding (PPB): 90.72%
Volume Distribution (VD): 2.609 Fu: 13.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.879 CYP1A2-substrate: 0.899
CYP2C19-inhibitor: 0.495 CYP2C19-substrate: 0.274
CYP2C9-inhibitor: 0.4 CYP2C9-substrate: 0.937
CYP2D6-inhibitor: 0.789 CYP2D6-substrate: 0.887
CYP3A4-inhibitor: 0.144 CYP3A4-substrate: 0.368

ADMET: Excretion

Clearance (CL): 12.666 Half-life (T1/2): 0.899

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.056
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.619 Maximum Recommended Daily Dose: 0.542
Skin Sensitization: 0.925 Carcinogencity: 0.113
Eye Corrosion: 0.982 Eye Irritation: 0.978
Respiratory Toxicity: 0.454
*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
ENC000185 0.568 D0K5CB 0.382
ENC005113 0.568 D02ZJI 0.382
ENC000394 0.500 D0YF3X 0.364
ENC000744 0.468 D0M8RC 0.352
ENC000344 0.463 D0BA6T 0.346
ENC000696 0.450 D06GIP 0.333
ENC000985 0.450 D0SS4P 0.333
ENC000725 0.449 D0Y6KO 0.328
ENC000079 0.449 D0P7JZ 0.327
ENC000097 0.429 D0T7OW 0.326
*Note: the compound similarity was calculated by RDKIT.