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
Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14271
- Core Entity Id
- 19030
- Source Entity Count
- 1
- Preferred Name
- Chloroacetic acid
- Name En
- Pubchem Id
- 300
- Smiles Canonical
- C(C(=O)O)Cl
- Molecular Formula
- C2H3ClO2
- Molecular Weight
- 94.4970
- Inchikey
- FOCAUTSVDIKZOP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
- Isomeric Smiles
- C(C(=O)O)Cl
- Cas Id
- Ob Score
- Mol Logp
- 0.3098
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chloroacetic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chloroacetic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chloroacetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-chloroacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-chloroacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
79-11-8
Role
alias
Source
HERB_v2
Preferred
No
Name
79-11-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, chloro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, chloro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Acide chloracetique
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acide chloracetique
Role
alias
Source
HERB_v2
Preferred
No
Name
Chloracetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Chloracetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chloroethanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Chloroethanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monochloracetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Monochloracetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monochloroacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Monochloroacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monochloroethanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Monochloroethanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-chloroacetic acid79-11-8Acetic acid, chloro-Acide chloracetiqueChloracetic acidChloroethanoic acidMonochloracetic acidMonochloroacetic acidMonochloroethanoic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020354
Npass
NPC158994
Tcmid
32950
Pub Chem
300
Tcmbank
TCMBANKIN003187
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Mol Wt
94.49700000000001
Smiles
C(C(=O)O)Cl
Mol Log P
0.3097999999999999
In Ch Ikey
FOCAUTSVDIKZOP-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.475
Num Hacceptors
1
Isomeric Smiles
C(C(=O)O)Cl
Canonical Smiles
C(C(=O)O)Cl
Herb Alias Names
Monochloroacetic acid79-11-82-chloroacetic acidChloracetic acidChloroethanoic acidAcetic acid, chloro-Acide chloracetiqueMonochloroethanoic acidMonochloracetic acid
Molecular Weight
94.5 g/mol
Molecular Formula
C2H3ClO2
Molecular Formula
C2H3ClO2
Num Rotatable Bonds
1