Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3278
- Core Entity Id
- 6830
- Source Entity Count
- 1
- Preferred Name
- 3,4,5-hemimellitenol
- Name En
- Pubchem Id
- 10696
- Smiles Canonical
- CC1=CC(=CC(=C1C)C)O
- Molecular Formula
- C9H12O
- Molecular Weight
- 136.1940
- Inchikey
- FDQQNNZKEJIHMS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3
- Isomeric Smiles
- CC1=CC(=CC(=C1C)C)O
- Cas Id
- 527-54-8
- Ob Score
- 39.8786
- Mol Logp
- 2.3175
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4,5-Hemimellitenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4,5-Hemimellitenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4,5-Hemimellitenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,5-Hemimellitenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4,5-hemimellitenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4,5-hemimellitenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Hydroxy-3,4,5-trimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-3,4,5-trimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-TRIMETHYLPHENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-TRIMETHYLPHENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-1,2,3-trimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-1,2,3-trimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
527-54-8
Role
alias
Source
HERB_v2
Preferred
No
Name
527-54-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-418-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-418-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 65648
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 65648
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 3,4,5-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 3,4,5-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8S1I71213X
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8S1I71213X
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxy-3,4,5-trimethylbenzene3,4,5-TRIMETHYLPHENOL5-Hydroxy-1,2,3-trimethylbenzene527-54-8EINECS 208-418-7NSC 65648Phenol, 3,4,5-trimethyl-UNII-8S1I71213X
Cross References
Trusted external identifiers retained for this final record.
Cas
527-54-8
Herb
HBIN007282HBIN007309
Tcmid
24976
Tcmsp
MOL010911
Sym Map
SMIT11877
Tcm Id
8306
Pub Chem
10696
Tcmbank
TCMBANKIN059856
Etcm Ingredient
3,4,5-Hemimellitenol
Itcmdb Generated
ITX-INGREDIENT-ACBB0216CAD8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3
Mol Wt
136.194
Cas Id
527-54-8
Smiles
CC1=CC(=CC(=C1C)C)O
Mol Log P
2.317460000000001
Version
v1,v2
In Ch Ikey
FDQQNNZKEJIHMS-UHFFFAOYSA-N
Ob Score
39.8786088839.87860939.879
Suppress
0
Num Hdonors
1
Drug Likeness
0.58
Num Hacceptors
1
Isomeric Smiles
CC1=CC(=CC(=C1C)C)O
Molecule Weight
136.21
Canonical Smiles
CC1=CC(=CC(=C1C)C)O
Herb Alias Names
3,4,5-TRIMETHYLPHENOL527-54-8Phenol, 3,4,5-trimethyl-1-Hydroxy-3,4,5-trimethylbenzene5-Hydroxy-1,2,3-trimethylbenzeneUNII-8S1I71213XEINECS 208-418-7NSC 65648NSC-65648
Molecular Weight
136.090
Molecular Weight
136.19
Molecular Formula
C9H12O
Molecular Formula
C9H12O
Molecular Formula
C9H12O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.580