Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28006
- Core Entity Id
- 34315
- Source Entity Count
- 1
- Preferred Name
- Npg
- Name En
- Pubchem Id
- 31344
- Smiles Canonical
- CC(C)(CO)CO
- Molecular Formula
- C5H12O2
- Molecular Weight
- 104.1490
- Inchikey
- SLCVBVWXLSEKPL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
- Isomeric Smiles
- CC(C)(CO)CO
- Cas Id
- 126-30-7
- Ob Score
- 64.9990
- Mol Logp
- -0.0028
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
NPG
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Npg
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Npg
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Npg
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-Propanediol, 2,2-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Propanediol, 2,2-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Propanediol, 2,2-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
111109-35-4
Role
alias
Source
TCMBank
Preferred
No
Name
126-30-7
Role
alias
Source
HERB_v2
Preferred
No
Name
126-30-7
Role
alias
Source
TCMBank
Preferred
No
Name
126-30-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-DIMETHYL-1,3-PROPANEDIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-DIMETHYL-1,3-PROPANEDIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-Dimethyl-1,3 propanediol
Role
alias
Source
TCMBank
Preferred
No
Name
2,2-Dimethylpropane-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
2,2-Dimethylpropane-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-Dimethylpropane-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-Dimethyltrimethylene glycol
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dimethyl-1,3-propanediol
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-02551 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
41510_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
538256_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-05739
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-017551
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0605291
Role
alias
Source
TCMBank
Preferred
No
Name
CBDivE_004836
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylolpropane
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylolpropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethylolpropane
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyltrimethylene glycol
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-781-0
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxypivalyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
NPG Glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
NPG Glycol
Role
alias
Source
TCMBank
Preferred
No
Name
NPG Glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 55836
Role
alias
Source
TCMBank
Preferred
No
Name
NSC6366
Role
alias
Source
TCMBank
Preferred
No
Name
Neol
Role
alias
Source
TCMBank
Preferred
No
Name
Neopentanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
Neopentanediol
Role
alias
Source
TCMBank
Preferred
No
Name
Neopentanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neopentyl glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neopentyl glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
Neopentylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
Neopentylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neopentylene glycol
Role
alias
Source
TCMBank
Preferred
No
Name
Neopentylglycol
Role
alias
Source
TCMBank
Preferred
No
Name
Propanediol, 2,2-dimethyl-, 1,3-
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: Q1X1 & 1 & 1Q
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00388175
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Propanediol, 2,2-dimethyl-111109-35-4126-30-72,2-DIMETHYL-1,3-PROPANEDIOL2,2-Dimethyl-1,3 propanediol2,2-Dimethylpropane-1,3-diol2,2-Dimethyltrimethylene glycol2,3-Dimethyl-1,3-propanediol4-01-00-02551 (Beilstein Handbook Reference)41510_FLUKA538256_ALDRICHAI3-05739AIDS-017551BRN 0605291CBDivE_004836DimethylolpropaneDimethyltrimethylene glycolEINECS 204-781-0Hydroxypivalyl alcoholInChI=1/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2HNPG GlycolNSC 55836NSC6366NeolNeopentanediolNeopentyl glycolNeopentylene glycolNeopentylglycolPropanediol, 2,2-dimethyl-, 1,3-WLN: Q1X1 & 1 & 1QZINC00388175
Cross References
Trusted external identifiers retained for this final record.
Cas
126-30-7
Herb
HBIN037491
Tcmsp
MOL009563
Sym Map
SMIT10679
Pub Chem
31344
Tcmbank
TCMBANKIN011602
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
Mol Wt
104.149
Cas Id
126-30-7
Smiles
CC(C)(CO)CO
Mol Log P
-0.002800000000000025
Version
v1,v2
In Ch Ikey
SLCVBVWXLSEKPL-UHFFFAOYSA-N
Ob Score
64.99964.9994976264.999498
Suppress
0
Num Hdonors
2
Drug Likeness
0.517
Num Hacceptors
2
Isomeric Smiles
CC(C)(CO)CO
Molecule Weight
104.17
Canonical Smiles
CC(C)(CO)CO
Herb Alias Names
Neopentyl glycol126-30-72,2-DIMETHYL-1,3-PROPANEDIOL2,2-Dimethylpropane-1,3-diolDimethylolpropane1,3-Propanediol, 2,2-dimethyl-NeopentanediolNeopentylglycolNeopentylene glycolNPG Glycol
Molecular Weight
104.15
Molecular Formula
C5H12O2
Molecular Formula
C5H12O2
Num Rotatable Bonds
2