Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13232
- Core Entity Id
- 17875
- Source Entity Count
- 1
- Preferred Name
- Butyl benzoate
- Name En
- Pubchem Id
- 8698
- Smiles Canonical
- CCCCOC(=O)C1=CC=CC=C1
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.2310
- Inchikey
- XSIFPSYPOVKYCO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
- Isomeric Smiles
- CCCCOC(=O)C1=CC=CC=C1
- Cas Id
- 136-60-7
- Ob Score
- Mol Logp
- 2.6435
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butyl Benzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butyl benzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyl benzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
butyl benzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
136-60-7
Role
alias
Source
HERB_v2
Preferred
No
Name
136-60-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthrapole AZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthrapole AZ
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic Acid Butyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid n-butyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid n-butyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, butyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylester kyseliny benzoove
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylester kyseliny benzoove
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dai Cari XBN
Role
alias
Source
HERB_v2
Preferred
No
Name
Dai Cari XBN
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 8474
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 8474
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Butyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Butyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
WLN: 4OVR
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wln: 4Ovr
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
136-60-7Anthrapole AZBenzoic Acid Butyl EsterBenzoic acid n-butyl esterBenzoic acid, butyl esterButylester kyseliny benzooveDai Cari XBNNSC 8474n-Butyl benzoateWLN: 4OVR
Cross References
Trusted external identifiers retained for this final record.
Cas
136-60-7
Herb
HBIN019113HBIN048330
Tcmid
33554
Tcmsp
MOL004832
Sym Map
SMIT22728SMIT06681
Pub Chem
8698
Tcmbank
TCMBANKIN061205
Etcm Ingredient
butyl benzoate
Itcmdb Generated
ITX-INGREDIENT-6FD2119044DAITX-INGREDIENT-A972B9956C4A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
Mol Wt
178.231
Smiles
CCCCOC(=O)C1=CC=CC=C1
Mol Log P
2.643500000000001
Version
v2
In Ch Ikey
XSIFPSYPOVKYCO-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.523
Num Hacceptors
2
Isomeric Smiles
CCCCOC(=O)C1=CC=CC=C1
Molecule Weight
178.25
Canonical Smiles
CCCCOC(=O)C1=CC=CC=C1
Herb Alias Names
136-60-7n-Butyl benzoateBenzoic acid, butyl esterAnthrapole AZBenzoic Acid Butyl EsterDai Cari XBNBenzoic acid n-butyl esterButylester kyseliny benzooveNSC 8474
Molecular Weight
178.100
Molecular Weight
178.23 g/mol
Molecular Formula
C11H14O2
Molecular Formula
C11H14O2
Molecular Formula
C11H14O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.523