Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24346
- Core Entity Id
- 30249
- Source Entity Count
- 1
- Preferred Name
- Lemongrass acid
- Name En
- Pubchem Id
- 5564
- Smiles Canonical
- C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl
- Molecular Formula
- C12H7Cl3O2
- Molecular Weight
- 289.5450
- Inchikey
- XEFQLINVKFYRCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
- Isomeric Smiles
- C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl
- Cas Id
- Ob Score
- Mol Logp
- 5.1447
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lemongrass acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lemongrass acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4,4'-Trichloro-2'-hydroxydiphenyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,4'-Trichloro-2'-hydroxydiphenyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
3380-34-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3380-34-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
CH 3565
Role
alias
Source
HERB_v2
Preferred
No
Name
CH 3565
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cloxifenolum
Role
alias
Source
HERB_v2
Preferred
No
Name
Cloxifenolum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Irgasan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Irgasan
Role
alias
Source
HERB_v2
Preferred
No
Name
Irgasan DP300
Role
alias
Source
HERB_v2
Preferred
No
Name
Irgasan DP300
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stri-Dex Cleansing Bar
Role
alias
Source
HERB_v2
Preferred
No
Name
Stri-Dex Cleansing Bar
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triclosanum
Role
alias
Source
HERB_v2
Preferred
No
Name
Triclosanum
Role
alias
Source
itcmdb_public
Preferred
No
Name
triclosan
Role
alias
Source
HERB_v2
Preferred
No
Name
triclosan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Original tea acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lemon Su
Role
alias
Source
TCMBank
Preferred
No
Name
lemongrass acid
Role
alias
Source
TCMBank
Preferred
No
Name
rose acids
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,4'-Trichloro-2'-hydroxydiphenyl ether3380-34-55-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOLCH 3565CloxifenolumIrgasanIrgasan DP300Stri-Dex Cleansing BarTriclosanumtriclosanOriginal tea acidLemon Surose acids
Cross References
Trusted external identifiers retained for this final record.
Hit
C0458
Herb
HBIN032868HBIN038277
Npass
NPC205213
Tcmid
34610347743593937864
Pub Chem
5564
Tcmbank
TCMBANKIN058169
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
Mol Wt
289.545
Smiles
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl
Mol Log P
5.144700000000002
In Ch Ikey
XEFQLINVKFYRCS-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.829
Num Hacceptors
2
Isomeric Smiles
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl
Canonical Smiles
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl
Herb Alias Names
triclosan3380-34-55-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOLCloxifenolum2,4,4'-Trichloro-2'-hydroxydiphenyl etherIrgasanTriclosanumIrgasan DP300Stri-Dex Cleansing BarCH 3565
Molecular Formula
C12H7Cl3O2
Molecular Formula
C12H7Cl3O2
Num Rotatable Bonds
2