Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 11Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17040
- Core Entity Id
- 22111
- Source Entity Count
- 1
- Preferred Name
- Diethylacetic acid
- Name En
- Pubchem Id
- 6915
- Smiles Canonical
- CCC(CC)C(=O)O
- Molecular Formula
- C6H12O2
- Molecular Weight
- 116.1600
- Inchikey
- OXQGTIUCKGYOAA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
- Isomeric Smiles
- CCC(CC)C(=O)O
- Cas Id
- 32391
- Ob Score
- 54.8590
- Mol Logp
- 1.5072
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diethylacetic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Diethylacetic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diethylacetic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diethylacetic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diethylacetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diethylacetic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
.alpha.-Ethylbutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
03190_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
109959_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
134331-89-8
Role
alias
Source
TCMBank
Preferred
No
Name
2-ETHYLBUTYRIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-ETHYLBUTYRIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethyl butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylbutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethylbutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Ethylbutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pentanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Pentanecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pentanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-02-00-00950 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
88-09-5
Role
alias
Source
TCMBank
Preferred
No
Name
88-09-5
Role
alias
Source
HERB_v2
Preferred
No
Name
88-09-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-04629
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, diethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, diethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, diethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1098634
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 2-ethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 2-ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyric acid, 2-ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyric acid, 2-ethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Butyric acid, 2-ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 201-796-4
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2429
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina diethyloctova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01020077
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 11765
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8758
Role
alias
Source
TCMBank
Preferred
No
Name
W242918_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QVY2&2
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Ethylbuytyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
diethyl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
diethyl acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
diethyl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.alpha.-Ethylbutyric acid03190_FLUKA109959_ALDRICH134331-89-82-ETHYLBUTYRIC ACID2-Ethyl butanoic acid2-Ethylbutanoic acid3-Pentanecarboxylic acid4-02-00-00950 (Beilstein Handbook Reference)88-09-5AI3-04629Acetic acid, diethyl-BRN 1098634Butanoic acid, 2-ethyl-Butyric acid, 2-ethyl-EINECS 201-796-4FEMA No. 2429InChI=1/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8Kyselina diethyloctova [Czech]LMFA01020077NSC 11765NSC8758W242918_ALDRICHWLN: QVY2&2alpha-Ethylbuytyric aciddiethyl acetic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
88-09-5
Herb
HBIN023751
Tcmsp
MOL009831
Sym Map
SMIT10914
Pub Chem
6915
Tcmbank
TCMBANKIN015495
Etcm Ingredient
Diethylacetic acid
Itcmdb Generated
ITX-INGREDIENT-730A6F19EF23
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Mol Wt
116.16
Cas Id
32391
Smiles
CCC(CC)C(=O)O
Mol Log P
1.5072
Version
v1,v2
In Ch Ikey
OXQGTIUCKGYOAA-UHFFFAOYSA-N
Ob Score
54.85954.8592669454.859267
Suppress
0
Num Hdonors
1
Drug Likeness
0.606
Num Hacceptors
1
Isomeric Smiles
CCC(CC)C(=O)O
Molecule Weight
115.17
Canonical Smiles
CCC(CC)C(=O)O
Herb Alias Names
2-ETHYLBUTYRIC ACID2-Ethylbutanoic acid88-09-5Butanoic acid, 2-ethyl-Acetic acid, diethyl-3-Pentanecarboxylic acid2-Ethyl butanoic acidButyric acid, 2-ethyl-diethyl acetic acid
Molecular Weight
116.080
Molecular Weight
116.16 g/mol
Molecular Formula
C6H12O2
Molecular Formula
C6H12O2
Molecular Formula
C6H12O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.606