Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35249
- Core Entity Id
- 42364
- Source Entity Count
- 1
- Preferred Name
- Thymol ether
- Name En
- Pubchem Id
- 129628930
- Smiles Canonical
- CC1=C2N(C(=O)N(C1=O)O2)O
- Molecular Formula
- C5H4N2O4
- Molecular Weight
- 156.0970
- Inchikey
- QOADTQVTADIKQR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H4N2O4/c1-2-3(8)7-5(9)6(10)4(2)11-7/h10H,1H3
- Isomeric Smiles
- CC1=C2N(C(=O)N(C1=O)O2)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0730
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thymol Ether
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Thymol Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thymol ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thymol ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thymol ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thymolether
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymolether
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Thymolether
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046389
Tcmid
34305
Sym Map
SMIT27152
Pub Chem
129628930
Tcmbank
TCMBANKIN033529
Itcmdb Generated
ITX-INGREDIENT-CC215BFED084
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H4N2O4/c1-2-3(8)7-5(9)6(10)4(2)11-7/h10H,1H3
Mol Wt
156.097
Smiles
CC1=C2N(C(=O)N(C1=O)O2)O
Mol Log P
-0.07297999999999999
Version
v2
In Ch Ikey
QOADTQVTADIKQR-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.533
Num Hacceptors
5
Isomeric Smiles
CC1=C2N(C(=O)N(C1=O)O2)O
Canonical Smiles
CC1=C2N(C(=O)N(C1=O)O2)O
Herb Alias Names
Thymolether
Molecular Weight
156.1 g/mol
Molecular Formula
C5H4N2O4
Molecular Formula
C5H4N2O4
Num Rotatable Bonds
0