IngredientID 16292

Dbq

C14H20O2

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Herb: 7Ingredient: 1Target: 3Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16292
Core Entity Id: 21279
Source Entity Count: 1
Preferred Name: Dbq
Name En
Pubchem Id: 12867
Smiles Canonical: CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
Molecular Formula: C14H20O2
Molecular Weight: 220.3120
Inchikey: RDQSIADLBQFVMY-UHFFFAOYSA-N
Inchi: InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
Isomeric Smiles: CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
Cas Id: 719-22-2
Ob Score: 27.8029
Mol Logp: 3.0832
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 0
Drug Likeness: 0.5880
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

DBQ

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dbq

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dbq

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dbq

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

153931_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

2,5-Cyclohexadien-1,4-dione, 2,6-bis(1,1-dimethylethyl)-

Role

alias

Source

TCMBank

Preferred

Name

2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-

Role

alias

Source

HERB_v2

Preferred

Name

2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-

Role

alias

Source

TCMBank

Preferred

Name

2,6-DI-T-BUTYL-P-BENZOQUINONE

Role

alias

Source

HERB_v2

Preferred

Name

2,6-DI-T-BUTYL-P-BENZOQUINONE

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-DI-T-BUTYL-P-BENZOQUINONE

Role

alias

Source

TCMBank

Preferred

Name

2,6-Di-t-butyl-1,4-benzoquinone

Role

alias

Source

TCMBank

Preferred

Name

2,6-Di-tert-butyl-1,4-benzoquinone

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-Di-tert-butyl-1,4-benzoquinone

Role

alias

Source

HERB_v2

Preferred

Name

2,6-Di-tert-butyl-P-benzoquinone

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-Di-tert-butyl-P-benzoquinone

Role

alias

Source

HERB_v2

Preferred

Name

2,6-Di-tert-butylbenzoquinone

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-Di-tert-butylbenzoquinone

Role

alias

Source

HERB_v2

Preferred

Name

2,6-Di-tert-butylbenzoquinone

Role

alias

Source

TCMBank

Preferred

Name

2,6-Di-tert-butylcyclohexa-2,5-diene-1,4-dione

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-Di-tert-butylcyclohexa-2,5-diene-1,4-dione

Role

alias

Source

HERB_v2

Preferred

Name

2,6-Di-tert-butylquinone

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-Di-tert-butylquinone

Role

alias

Source

HERB_v2

Preferred

Name

2,6-Di-tert-butylquinone

Role

alias

Source

TCMBank

Preferred

Name

2,6-bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione

Role

alias

Source

TCMBank

Preferred

Name

2,6-di(tert-butyl)benzo-1,4-quinone

Role

alias

Source

HERB_v2

Preferred

Name

2,6-di(tert-butyl)benzo-1,4-quinone

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-di-tert-butylbenzo-1,4-quinone

Role

alias

Source

TCMBank

Preferred

Name

2,6-ditert-butyl-1,4-benzoquinone

Role

alias

Source

TCMBank

Preferred

Name

2,6-ditert-butyl-p-benzoquinone

Role

alias

Source

TCMBank

Preferred

Name

2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione

Role

alias

Source

TCMBank

Preferred

Name

719-22-2

Role

alias

Source

itcmdb_public

Preferred

Name

719-22-2

Role

alias

Source

HERB_v2

Preferred

Name

719-22-2

Role

alias

Source

TCMBank

Preferred

Name

AI3-61049

Role

alias

Source

TCMBank

Preferred

Name

BIM-0047946.P001

Role

alias

Source

TCMBank

Preferred

Name

BTB 09891

Role

alias

Source

TCMBank

Preferred

Name

CBMicro_047944

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 7070

Role

alias

Source

TCMBank

Preferred

Name

EINECS 211-946-0

Role

alias

Source

TCMBank

Preferred

Name

HSDB 2775

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H

Role

alias

Source

TCMBank

Preferred

Name

Maybridge1_002204

Role

alias

Source

TCMBank

Preferred

Name

NSC14448

Role

alias

Source

TCMBank

Preferred

Name

SR-01000639296-1

Role

alias

Source

TCMBank

Preferred

Name

p-Benzoquinone, 2,6-di-tert-butyl-

Role

alias

Source

HERB_v2

Preferred

Name

p-Benzoquinone, 2,6-di-tert-butyl-

Role

alias

Source

TCMBank

Preferred

Name

p-Benzoquinone, 2,6-di-tert-butyl-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

153931_ALDRICH2,5-Cyclohexadien-1,4-dione, 2,6-bis(1,1-dimethylethyl)-2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-2,6-DI-T-BUTYL-P-BENZOQUINONE2,6-Di-t-butyl-1,4-benzoquinone2,6-Di-tert-butyl-1,4-benzoquinone2,6-Di-tert-butyl-P-benzoquinone2,6-Di-tert-butylbenzoquinone2,6-Di-tert-butylcyclohexa-2,5-diene-1,4-dione2,6-Di-tert-butylquinone2,6-bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione2,6-di(tert-butyl)benzo-1,4-quinone2,6-di-tert-butylbenzo-1,4-quinone2,6-ditert-butyl-1,4-benzoquinone2,6-ditert-butyl-p-benzoquinone2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione719-22-2AI3-61049BIM-0047946.P001BTB 09891CBMicro_047944CCRIS 7070EINECS 211-946-0HSDB 2775InChI=1/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6HMaybridge1_002204NSC14448SR-01000639296-1p-Benzoquinone, 2,6-di-tert-butyl-

Cross References

Trusted external identifiers retained for this final record.

Cas

719-22-2

Herb

HBIN004609HBIN004944HBIN004948HBIN022816

Npass

NPC228776

Tcmid

365544031440518

Tcmsp

MOL004170

Sym Map

SMIT06134

Tcm Id

8863

Pub Chem

12867

Tcmbank

TCMBANKIN059088

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3

Mol Wt

220.312

Cas Id

719-22-2

Smiles

CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C

Mol Log P

3.083200000000001

Version

v1,v2

In Ch Ikey

RDQSIADLBQFVMY-UHFFFAOYSA-N

Ob Score

27.8028937527.80289427.803

Suppress

Num Hdonors

Drug Likeness

0.588

Num Hacceptors

Isomeric Smiles

CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C

Molecule Weight

220.34

Canonical Smiles

CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C

Herb Alias Names

719-22-22,6-Di-tert-butyl-P-benzoquinone2,6-Di-tert-butylcyclohexa-2,5-diene-1,4-dione2,6-Di-tert-butyl-1,4-benzoquinone2,6-Di-tert-butylbenzoquinone2,6-Di-tert-butylquinone2,6-DI-T-BUTYL-P-BENZOQUINONE2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-p-Benzoquinone, 2,6-di-tert-butyl-2,6-di(tert-butyl)benzo-1,4-quinone

Molecular Weight

220.31 g/mol

Molecular Formula

C14H20O2

Molecular Formula

C14H20O2

Num Rotatable Bonds