Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29750
- Core Entity Id
- 36250
- Source Entity Count
- 1
- Preferred Name
- Phthalate
- Name En
- Pubchem Id
- 181977
- Smiles Canonical
- C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]
- Molecular Formula
- C8H4O4-2
- Molecular Weight
- 164.1160
- Inchikey
- XNGIFLGASWRNHJ-UHFFFAOYSA-L
- Inchi
- InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2
- Isomeric Smiles
- C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- -1.5864
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phthalate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phthalate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phthalate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phthalate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phthalate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Benzenecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-benzenedicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-benzenedicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
3198-29-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3198-29-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3c2r
Role
alias
Source
HERB_v2
Preferred
No
Name
3c2r
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17563
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17563
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10185812
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10185812
Role
alias
Source
HERB_v2
Preferred
No
Name
benzene-1,2-dicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzene-1,2-dicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
phthalate(2-)
Role
alias
Source
HERB_v2
Preferred
No
Name
phthalate(2-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
z phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
z phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Benzenecarboxylic acid1,2-benzenedicarboxylate3198-29-63c2rCHEBI:17563DTXSID10185812benzene-1,2-dicarboxylatephthalate(2-)z phthalate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039644
Tcmid
32956
Sym Map
SMIT26109
Pub Chem
181977
Tcmbank
TCMBANKIN032313
Itcmdb Generated
ITX-INGREDIENT-46EDFC7401D5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2
Mol Wt
164.116
Smiles
C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]
Mol Log P
-1.5864
Version
v2
In Ch Ikey
XNGIFLGASWRNHJ-UHFFFAOYSA-L
Suppress
0
Num Hdonors
0
Drug Likeness
0.528
Num Hacceptors
4
Isomeric Smiles
C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]
Canonical Smiles
C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]
Herb Alias Names
3198-29-6benzene-1,2-dicarboxylatephthalate(2-)z phthalate3c2r1,2-benzenedicarboxylate1,2-Benzenecarboxylic acidCHEBI:17563DTXSID10185812
Molecular Weight
164.11 g/mol
Molecular Formula
C8H4O4-2
Molecular Formula
C8H4O4-2
Num Rotatable Bonds
2