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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13426
- Core Entity Id
- 18092
- Source Entity Count
- 1
- Preferred Name
- Calcium oxalate
- Name En
- Pubchem Id
- 33005
- Smiles Canonical
- C(=O)(C(=O)[O-])[O-].[Ca+2]
- Molecular Formula
- C2CaO4
- Molecular Weight
- 128.0960
- Inchikey
- QXDMQSPYEZFLGF-UHFFFAOYSA-L
- Inchi
- InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
- Isomeric Smiles
- C(=O)(C(=O)[O-])[O-].[Ca+2]
- Cas Id
- Ob Score
- Mol Logp
- -3.8946
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calcium oxalate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calcium oxalate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calcium oxalate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calcium oxalate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
25454-23-3
Role
alias
Source
HERB_v2
Preferred
No
Name
25454-23-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2612HC57YE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2612HC57YE
Role
alias
Source
HERB_v2
Preferred
No
Name
563-72-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
563-72-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:60579
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:60579
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calciumoxalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calciumoxalate
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID6027214
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID6027214
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanedioic acid, calcium salt
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanedioic acid, calcium salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanedioic acid, calcium salt (1:1)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanedioic acid, calcium salt (1:1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
calcium
Role
alias
Source
HERB_v2
Preferred
No
Name
calcium
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxalate
Role
alias
Source
HERB_v2
Preferred
No
Name
oxalate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
25454-23-32612HC57YE563-72-4CHEBI:60579CalciumoxalateDTXSID6027214Ethanedioic acid, calcium saltEthanedioic acid, calcium salt (1:1)calciumoxalate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019355
Tcmid
32983
Pub Chem
33005
Tcmbank
TCMBANKIN006000
Etcm Ingredient
Calcium oxalate
Itcmdb Generated
ITX-INGREDIENT-C102CB810493
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
Mol Wt
128.096
Smiles
C(=O)(C(=O)[O-])[O-].[Ca+2]
Mol Log P
-3.894600000000001
In Ch Ikey
QXDMQSPYEZFLGF-UHFFFAOYSA-L
Num Hdonors
0
Drug Likeness
0.247
Num Hacceptors
4
Isomeric Smiles
C(=O)(C(=O)[O-])[O-].[Ca+2]
Canonical Smiles
C(=O)(C(=O)[O-])[O-].[Ca+2]
Herb Alias Names
563-72-4calciumoxalateEthanedioic acid, calcium salt (1:1)Ethanedioic acid, calcium saltDTXSID6027214CHEBI:6057925454-23-32612HC57YECalciumoxalate
Molecular Weight
131.970
Molecular Weight
128.1 g/mol
Molecular Formula
C2H4CaO4
Molecular Formula
CaC2O4
Molecular Formula
C2CaO4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.380