Relationship Network
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3603
- Core Entity Id
- 7191
- Source Entity Count
- 1
- Preferred Name
- 3,5-di-t-butylphenol
- Name En
- Pubchem Id
- 70825
- Smiles Canonical
- CC(C)(C)C1=CC(=CC(=C1)O)C(C)(C)C
- Molecular Formula
- C14H22O
- Molecular Weight
- 206.3290
- Inchikey
- ZDWSNKPLZUXBPE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3
- Isomeric Smiles
- CC(C)(C)C1=CC(=CC(=C1)O)C(C)(C)C
- Cas Id
- 1138-52-9
- Ob Score
- 19.9530
- Mol Logp
- 3.9872
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Di-T-Butylphenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,5-Di-T-Butylphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-Di-t-butylphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-Di-t-butylphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-di-t-butylphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-di-t-butylphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1138-52-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1138-52-9
Role
alias
Source
TCMBank
Preferred
No
Name
1138-52-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Di-tert-butylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Di-tert-butylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-ditert-butylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
50356-18-8
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL321841
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL321841
Role
alias
Source
itcmdb_public
Preferred
No
Name
ChemDiv3_014149
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 214-513-4
Role
alias
Source
TCMBank
Preferred
No
Name
F4SMH8G9W7
Role
alias
Source
HERB_v2
Preferred
No
Name
F4SMH8G9W7
Role
alias
Source
itcmdb_public
Preferred
No
Name
IDI1_029947
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008829
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008829
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 68209
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-68209
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-68209
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 3,5-bis(1,1-dimethylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 3,5-bis(1,1-dimethylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 3,5-bis(1,1-dimethylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 3,5-di-tert-butyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 3,5-di-tert-butyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 3,5-di-tert-butyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 3,5-di-tert-butyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01081265
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1138-52-93,5-Di-tert-butylphenol3,5-ditert-butylphenol50356-18-8CHEMBL321841ChemDiv3_014149EINECS 214-513-4F4SMH8G9W7IDI1_029947MFCD00008829NSC 68209NSC-68209Phenol, 3,5-bis(1,1-dimethylethyl)-Phenol, 3,5-di-tert-butyl-Phenol, 3,5-di-tert-butyl- (8CI)ZINC01081265
Cross References
Trusted external identifiers retained for this final record.
Cas
1138-52-9
Herb
HBIN007677
Tcmsp
MOL010522
Sym Map
SMIT11558
Pub Chem
70825
Tcmbank
TCMBANKIN015771
Etcm Ingredient
3,5-Di-t-butylphenol
Itcmdb Generated
ITX-INGREDIENT-240BDC9AC433
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3
Mol Wt
206.329
Cas Id
1138-52-9
Smiles
CC(C)(C)C1=CC(=CC(=C1)O)C(C)(C)C
Mol Log P
3.987200000000003
Version
v1,v2
In Ch Ikey
ZDWSNKPLZUXBPE-UHFFFAOYSA-N
Ob Score
19.95319.9530825819.953083
Suppress
0
Num Hdonors
1
Drug Likeness
0.68
Num Hacceptors
1
Isomeric Smiles
CC(C)(C)C1=CC(=CC(=C1)O)C(C)(C)C
Molecule Weight
206.36
Canonical Smiles
CC(C)(C)C1=CC(=CC(=C1)O)C(C)(C)C
Herb Alias Names
3,5-Di-tert-butylphenol1138-52-93,5-ditert-butylphenolPhenol, 3,5-bis(1,1-dimethylethyl)-Phenol, 3,5-di-tert-butyl-MFCD00008829F4SMH8G9W7CHEMBL321841NSC-68209
Molecular Weight
206.170
Molecular Weight
206.32
Molecular Formula
C14H22O
Molecular Formula
C14H22O
Molecular Formula
C14H22O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.908
Quantitative Estimate Of Drug Likeness（Qed）
0.680