Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2461
- Core Entity Id
- 5922
- Source Entity Count
- 1
- Preferred Name
- 2-propionamidobenzoic acid
- Name En
- Pubchem Id
- 3264674
- Smiles Canonical
- CCC(=O)NC1=CC=CC=C1C(=O)O
- Molecular Formula
- C10H11NO3
- Molecular Weight
- 193.2020
- Inchikey
- CZERPPGRNIIZJK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H11NO3/c1-2-9(12)11-8-6-4-3-5-7(8)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)
- Isomeric Smiles
- CCC(=O)NC1=CC=CC=C1C(=O)O
- Cas Id
- 19165-26-5
- Ob Score
- 28.0059
- Mol Logp
- 1.7333
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Propionamidobenzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Propionamidobenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-propionamidobenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-propionamidobenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-propionamidobenzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-propionamidobenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19165-26-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
19165-26-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1-oxopropylamino)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-(PROPIONYLAMINO)BENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(PROPIONYLAMINO)BENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(propanoylamino)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(propanoylamino)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(propanoylamino)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propionamidobenzoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propionamidobenzoicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-propanamidobenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-propanamidobenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2-[(1-oxopropyl)amino]-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2-[(1-oxopropyl)amino]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ChemDiv2_002917
Role
alias
Source
HERB_v2
Preferred
No
Name
ChemDiv2_002917
Role
alias
Source
TCMBank
Preferred
No
Name
ChemDiv2_002917
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00247023
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00247023
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-propionylanthranilic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
N-propionylanthranilic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
19165-26-52-(1-oxopropylamino)benzoic acid2-(PROPIONYLAMINO)BENZOIC ACID2-(propanoylamino)benzoic acid2-Propionamidobenzoicacid2-propanamidobenzoic acidBenzoic acid, 2-[(1-oxopropyl)amino]-ChemDiv2_002917MFCD00247023N-propionylanthranilic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
19165-26-5
Herb
HBIN006343
Tcmsp
MOL013147
Sym Map
SMIT13839
Pub Chem
3264674
Tcmbank
TCMBANKIN036632
Etcm Ingredient
2-propionamidobenzoic acid
Itcmdb Generated
ITX-INGREDIENT-3ED7D9602E2B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H11NO3/c1-2-9(12)11-8-6-4-3-5-7(8)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)
Mol Wt
193.202
Cas Id
19165-26-5
Smiles
CCC(=O)NC1=CC=CC=C1C(=O)O
Mol Log P
1.7333
Version
v1,v2
In Ch Ikey
CZERPPGRNIIZJK-UHFFFAOYSA-N
Ob Score
28.0059328.0059300728.006
Suppress
0
Num Hdonors
2
Drug Likeness
0.768
Num Hacceptors
2
Isomeric Smiles
CCC(=O)NC1=CC=CC=C1C(=O)O
Molecule Weight
193.22
Canonical Smiles
CCC(=O)NC1=CC=CC=C1C(=O)O
Herb Alias Names
19165-26-52-(PROPIONYLAMINO)BENZOIC ACIDBenzoic acid, 2-[(1-oxopropyl)amino]-2-(propanoylamino)benzoic acid2-propanamidobenzoic acidChemDiv2_002917MFCD002470232-PropionamidobenzoicacidN-propionylanthranilic acid
Molecular Weight
193.070
Molecular Weight
193.2
Molecular Formula
C10H11NO3
Molecular Formula
C10H11NO3
Molecular Formula
C10H11NO3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.768