Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35796
- Core Entity Id
- 42976
- Source Entity Count
- 1
- Preferred Name
- Trimethyl 1,2,3-propanetricarboxylate
- Name En
- Pubchem Id
- 581486
- Smiles Canonical
- COC(=O)CC(CC(=O)OC)C(=O)OC
- Molecular Formula
- C9H14O6
- Molecular Weight
- 218.2050
- Inchikey
- IXINWTSBOAMACD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H14O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h6H,4-5H2,1-3H3
- Isomeric Smiles
- COC(=O)CC(CC(=O)OC)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.0982
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trimethyl 1,2,3-Propanetricarboxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trimethyl 1,2,3-Propanetricarboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trimethyl 1,2,3-Propanetricarboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trimethyl 1,2,3-propanetricarboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trimethyl 1,2,3-propanetricarboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2,3-Propanetricarboxylic acid, 1,2,3-trimethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-Propanetricarboxylic acid, 1,2,3-trimethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-Propanetricarboxylic acid, trimethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-Propanetricarboxylic acid, trimethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
6138-26-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6138-26-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80342415
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80342415
Role
alias
Source
HERB_v2
Preferred
No
Name
SZ271Q89U2
Role
alias
Source
itcmdb_public
Preferred
No
Name
SZ271Q89U2
Role
alias
Source
HERB_v2
Preferred
No
Name
Tricarballylic acid trimethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Tricarballylic acid trimethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tricarballylic acid trimethyl ester [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tricarballylic acid trimethyl ester [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethyl propane-1,2,3-tricarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethyl propane-1,2,3-tricarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SZ271Q89U2
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SZ271Q89U2
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3-Propanetricarboxylic acid, 1,2,3-trimethyl ester1,2,3-Propanetricarboxylic acid, trimethyl ester6138-26-7DTXSID80342415SZ271Q89U2Tricarballylic acid trimethyl esterTricarballylic acid trimethyl ester [MI]Trimethyl propane-1,2,3-tricarboxylateUNII-SZ271Q89U2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047123
Npass
NPC26905
Tcmid
40848
Sym Map
SMIT27321
Pub Chem
581486
Tcmbank
TCMBANKIN030743
Itcmdb Generated
ITX-INGREDIENT-10DB01B78F30
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H14O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h6H,4-5H2,1-3H3
Mol Wt
218.205
Smiles
COC(=O)CC(CC(=O)OC)C(=O)OC
Mol Log P
-0.09820000000000029
Version
v2
In Ch Ikey
IXINWTSBOAMACD-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.473
Num Hacceptors
6
Isomeric Smiles
COC(=O)CC(CC(=O)OC)C(=O)OC
Canonical Smiles
COC(=O)CC(CC(=O)OC)C(=O)OC
Herb Alias Names
6138-26-7Trimethyl propane-1,2,3-tricarboxylateTricarballylic acid trimethyl esterUNII-SZ271Q89U21,2,3-Propanetricarboxylic acid, trimethyl esterTricarballylic acid trimethyl ester [MI]SZ271Q89U21,2,3-Propanetricarboxylic acid, 1,2,3-trimethyl esterDTXSID80342415
Molecular Weight
218.2 g/mol
Molecular Formula
C9H14O6
Molecular Formula
C9H14O6
Num Rotatable Bonds
5