Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 2Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 778
- Core Entity Id
- 4059
- Source Entity Count
- 1
- Preferred Name
- 2,4-dimethylhexane
- Name En
- 2,4-Dimethylhexane
- Pubchem Id
- 11511
- Smiles Canonical
- CCC(C)CC(C)C
- Molecular Formula
- C8H18
- Molecular Weight
- 114.2320
- Inchikey
- HDGQICNBXPAKLR-QMMMGPOBSA-N
- Inchi
- InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3
- Isomeric Smiles
- CCC(C)CC(C)C
- Cas Id
- 589-43-5
- Ob Score
- 37.1260
- Mol Logp
- 3.0786
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4S)-2,4-Dimethylhexane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4S)-2,4-Dimethylhexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4S)-2,4-dimethylhexane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4S)-2,4-dimethylhexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4s)-2,4-dimethylhexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4s)-2,4-dimethylhexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-Dimethylhexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-Dimethylhexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4-dimethylhexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-dimethylhexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(s)-2,4-dimethyl-hexane
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-2,4-dimethyl-hexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dimethyl-hexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dimethyl-hexane
Role
alias
Source
HERB_v2
Preferred
No
Name
3SN75WMJ83
Role
alias
Source
HERB_v2
Preferred
No
Name
3SN75WMJ83
Role
alias
Source
itcmdb_public
Preferred
No
Name
589-43-5
Role
alias
Source
HERB_v2
Preferred
No
Name
589-43-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
9A9NBD65O2
Role
alias
Source
itcmdb_public
Preferred
No
Name
9A9NBD65O2
Role
alias
Source
HERB_v2
Preferred
No
Name
C8-9 isoparaffin
Role
alias
Source
HERB_v2
Preferred
No
Name
C8-9 isoparaffin
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 292-458-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 292-458-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexane, 2,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexane, 2,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-74171
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-74171
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3SN75WMJ83
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3SN75WMJ83
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4S)-2,4-Dimethylhexane(s)-2,4-dimethyl-hexane2,4-dimethyl-hexane3SN75WMJ83589-43-59A9NBD65O2C8-9 isoparaffinEINECS 292-458-5Hexane, 2,4-dimethyl-NSC-74171UNII-3SN75WMJ83
Cross References
Trusted external identifiers retained for this final record.
Cas
589-43-5
Herb
HBIN004358HBIN004359HBIN010879HBIN029320
Npass
NPC214710
Tcmid
4049240493
Tcmsp
MOL004890MOL012307
Sym Map
SMIT06735SMIT13078
Tcm Id
3731
Pub Chem
1151122810193
Tcmbank
TCMBANKIN000430TCMBANKIN060658
Etcm Ingredient
(4S)-2,4-dimethylhexane
Itcmdb Generated
ITX-INGREDIENT-3FD1319448BD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1
Mol Wt
114.232
Cas Id
589-43-5
Smiles
CCC(C)CC(C)C
Mol Log P
3.078600000000002
Version
v1,v2
In Ch Ikey
HDGQICNBXPAKLR-QMMMGPOBSA-NHDGQICNBXPAKLR-UHFFFAOYSA-N
Ob Score
37.12637.12615737.1261572742.4375242.4375203642.438
Suppress
0
Num Hdonors
0
Drug Likeness
0.529
Num Hacceptors
0
Isomeric Smiles
CCC(C)CC(C)CCC[C@H](C)CC(C)C
Molecule Weight
114.26
Canonical Smiles
CCC(C)CC(C)C
Herb Alias Names
589-43-5Hexane, 2,4-dimethyl-C8-9 isoparaffin2,4-dimethyl-hexaneEINECS 292-458-5UNII-3SN75WMJ833SN75WMJ839A9NBD65O2NSC-74171
Molecular Weight
114.140
Molecular Weight
114.23
Molecular Formula
C8H18
Molecular Formula
C8H18
Molecular Formula
C8H18
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.529