Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 10Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32242
- Core Entity Id
- 39027
- Source Entity Count
- 1
- Preferred Name
- (s)-2-ethylhexanoic acid
- Name En
- Pubchem Id
- 135309
- Smiles Canonical
- CCCCC(CC)C(=O)O
- Molecular Formula
- C8H16O2
- Molecular Weight
- 144.2140
- Inchikey
- OBETXYAYXDNJHR-ZETCQYMHSA-N
- Inchi
- InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1
- Isomeric Smiles
- CCCC[C@H](CC)C(=O)O
- Cas Id
- 72377-05-0
- Ob Score
- 54.3250
- Mol Logp
- 2.2874
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(S)-2-Ethylhexanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-2-Ethylhexanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(S)-2-Ethylhexanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-2-Ethylhexanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(s)-2-ethylhexanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-2-ethylhexanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-2-Ethylhexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-2-Ethylhexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-2-Ethylhexanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-ethylhexanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2s)-2-ethylhexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2s)-2-ethylhexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Ethylhexanoicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-ethyl-hexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-ethylhexanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-ethylhexanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
72377-05-0
Role
alias
Source
HERB_v2
Preferred
No
Name
72377-05-0
Role
alias
Source
TCMBank
Preferred
No
Name
72377-05-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1162486
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1162486
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanoic acid, 2-ethyl-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s
Role
alias
Source
TCMBank
Preferred
No
Name
OBETXYAYXDNJHR-ZETCQYMHSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
OBETXYAYXDNJHR-ZETCQYMHSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL282014
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL282014
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-2-Ethylhexanoic acid(2S)-2-ethylhexanoic acid(S)-2-Ethylhexanoicacid(S)-2-ethyl-hexanoic acid(S)-2-ethylhexanoate72377-05-0CHEMBL1162486Hexanoic acid, 2-ethyl-, (S)-InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/sOBETXYAYXDNJHR-ZETCQYMHSA-NSCHEMBL282014
Cross References
Trusted external identifiers retained for this final record.
Cas
72377-05-0
Herb
HBIN042697
Tcmsp
MOL008669
Sym Map
SMIT09911
Pub Chem
135309
Tcmbank
TCMBANKIN018502
Etcm Ingredient
(S)-2-Ethylhexanoic acid
Itcmdb Generated
ITX-INGREDIENT-AF4702C6E42C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1
Mol Wt
144.214
Cas Id
72377-05-0
Smiles
CCCCC(CC)C(=O)O
Mol Log P
2.2874
Version
v1,v2
In Ch Ikey
OBETXYAYXDNJHR-ZETCQYMHSA-N
Ob Score
54.32554.32503354.32503315
Suppress
0
Num Hdonors
1
Drug Likeness
0.642
Num Hacceptors
1
Isomeric Smiles
CCCC[C@H](CC)C(=O)O
Molecule Weight
144.24
Canonical Smiles
CCCCC(CC)C(=O)O
Herb Alias Names
(2s)-2-ethylhexanoic acid72377-05-0CHEMBL1162486(S)-2-ethylhexanoate(S)-2-Ethylhexanoicacid(+)-2-Ethylhexanoic acid(S)-2-ethyl-hexanoic acidSCHEMBL282014OBETXYAYXDNJHR-ZETCQYMHSA-N
Molecular Weight
144.120
Molecular Weight
144.21
Molecular Formula
C8H16O2
Molecular Formula
C8H16O2
Molecular Formula
C8H16O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.642