Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12180
- Core Entity Id
- 16706
- Source Entity Count
- 1
- Preferred Name
- Benzonic acid
- Name En
- Pubchem Id
- 59447444
- Smiles Canonical
- C1=CC(=C(C=C1OC(F)(F)F)Br)C(=O)O
- Molecular Formula
- C8H4BrF3O3
- Molecular Weight
- 285.0150
- Inchikey
- IICZHYLOCHKTPT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H4BrF3O3/c9-6-3-4(15-8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
- Isomeric Smiles
- C1=CC(=C(C=C1OC(F)(F)F)Br)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0459
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1138331-74-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1138331-74-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Bromo-4-(trifluoromethoxy)benzonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Bromo-4-(trifluoromethoxy)benzonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-bromo-4-(trifluoromethoxy)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-bromo-4-(trifluoromethoxy)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032958218
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032958218
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0136680
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0136680
Role
alias
Source
HERB_v2
Preferred
No
Name
E84282
Role
alias
Source
itcmdb_public
Preferred
No
Name
E84282
Role
alias
Source
HERB_v2
Preferred
No
Name
EN300-171518
Role
alias
Source
itcmdb_public
Preferred
No
Name
EN300-171518
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD13185876
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD13185876
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3030351
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3030351
Role
alias
Source
itcmdb_public
Preferred
No
Name
SY158240
Role
alias
Source
HERB_v2
Preferred
No
Name
SY158240
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1138331-74-42-Bromo-4-(trifluoromethoxy)benzonic acid2-bromo-4-(trifluoromethoxy)benzoic acidAKOS032958218CS-0136680E84282EN300-171518MFCD13185876SCHEMBL3030351SY158240
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017799
Npass
NPC260242
Tcmid
37817
Pub Chem
59447444
Tcmbank
TCMBANKIN010662
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H4BrF3O3/c9-6-3-4(15-8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
Mol Wt
285.015
Smiles
C1=CC(=C(C=C1OC(F)(F)F)Br)C(=O)O
Mol Log P
3.0459
In Ch Ikey
IICZHYLOCHKTPT-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.908
Num Hacceptors
2
Isomeric Smiles
C1=CC(=C(C=C1OC(F)(F)F)Br)C(=O)O
Canonical Smiles
C1=CC(=C(C=C1OC(F)(F)F)Br)C(=O)O
Herb Alias Names
2-bromo-4-(trifluoromethoxy)benzoic acid1138331-74-42-Bromo-4-(trifluoromethoxy)benzonic acidMFCD13185876SCHEMBL3030351AKOS032958218SY158240CS-0136680E84282EN300-171518
Molecular Formula
C8H4BrF3O3
Molecular Formula
C8H4BrF3O3
Num Rotatable Bonds
2