Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29763
- Core Entity Id
- 36265
- Source Entity Count
- 1
- Preferred Name
- Phthalide
- Name En
- Pubchem Id
- 6885
- Smiles Canonical
- C1C2=CC=CC=C2C(=O)O1
- Molecular Formula
- C8H6O2
- Molecular Weight
- 134.1340
- Inchikey
- WNZQDUSMALZDQF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
- Isomeric Smiles
- C1C2=CC=CC=C2C(=O)O1
- Cas Id
- 87-41-2
- Ob Score
- 63.4860
- Mol Logp
- 1.3570
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phthalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phthalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phthalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phthalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1(3H)-Isobenzofuranone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(3H)-Isobenzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
1(3H)-Isobenzofuranone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Isobenzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phthalanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phthalanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phthalanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Benzofuran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Benzofuran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxymethylbenzoic acid, gamma-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
2-benzofuran-1(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
3H-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
3H-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-isobenzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-isobenzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
3H-isobenzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-17-10-00007 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
79770_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
87-41-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
87-41-2
Role
alias
Source
HERB_v2
Preferred
No
Name
87-41-2
Role
alias
Source
TCMBank
Preferred
No
Name
AE-641/30105043
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-05785
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0114632
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3598
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-744-0
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H
Role
alias
Source
TCMBank
Preferred
No
Name
Isobenzofuran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobenzofuran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobenzofuranone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobenzofuranone
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC1469
Role
alias
Source
TCMBank
Preferred
No
Name
P39605_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Phthalolactone
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00154698
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1(3H)-Isobenzofuranone1-Isobenzofuranone1-Phthalanone2-Benzofuran-1(3H)-one2-Hydroxymethylbenzoic acid, gamma-lactone3H-2-benzofuran-1-one3H-isobenzofuran-1-one5-17-10-00007 (Beilstein Handbook Reference)79770_FLUKA87-41-2AE-641/30105043AI3-05785BRN 0114632CCRIS 3598EINECS 201-744-0InChI=1/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5HIsobenzofuran-1(3H)-oneIsobenzofuranoneNSC1469P39605_ALDRICHPhthalolactoneZINC00154698
Cross References
Trusted external identifiers retained for this final record.
Cas
87-41-2
Herb
HBIN039663
Npass
NPC89886
Tcmsp
MOL011601
Sym Map
SMIT12477
Pub Chem
6885
Tcmbank
TCMBANKIN030905
Etcm Ingredient
Phthalide
Itcmdb Generated
ITX-INGREDIENT-AC9239BE85C3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
Mol Wt
134.134
Cas Id
87-41-2
Smiles
C1C2=CC=CC=C2C(=O)O1
Mol Log P
1.357
Version
v1,v2
In Ch Ikey
WNZQDUSMALZDQF-UHFFFAOYSA-N
Ob Score
63.48663.4862975163.486298
Suppress
0
Num Hdonors
0
Drug Likeness
0.501
Num Hacceptors
2
Isomeric Smiles
C1C2=CC=CC=C2C(=O)O1
Molecule Weight
134.14
Canonical Smiles
C1C2=CC=CC=C2C(=O)O1
Herb Alias Names
87-41-2Isobenzofuran-1(3H)-one2-Benzofuran-1(3H)-one1-Phthalanone1(3H)-IsobenzofuranonePhthalolactone3H-2-benzofuran-1-one3H-isobenzofuran-1-oneIsobenzofuranone
Molecular Weight
134.040
Molecular Weight
134.13
Molecular Formula
C8H6O2
Molecular Formula
C8H6O2
Molecular Formula
C8H6O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.501