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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22448
- Core Entity Id
- 28137
- Source Entity Count
- 1
- Preferred Name
- Isobutyric acid
- Name En
- Pubchem Id
- 6590
- Smiles Canonical
- CC(C)C(=O)O
- Molecular Formula
- C4H8O2
- Molecular Weight
- 88.1060
- Inchikey
- KQNPFQTWMSNSAP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
- Isomeric Smiles
- CC(C)C(=O)O
- Cas Id
- 79-31-2
- Ob Score
- 75.3685
- Mol Logp
- 0.7270
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5130
- Polar Surface Area
- 37.2900
- Molecular Volume
- 78.5400
- Alogp
- 0.9240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isobutyric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isobutyric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isobutyric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isobutyric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isobutyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.alpha.-Methylpropionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-METHYL-PROPIONIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylpropanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylpropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylpropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
22228-82-6
Role
alias
Source
TCMBank
Preferred
No
Name
240168_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3F03259M1O
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-00843 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
46935U_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
58360_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
79-31-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
79-31-2
Role
alias
Source
HERB_v2
Preferred
No
Name
79-31-2
Role
alias
Source
TCMBank
Preferred
No
Name
79-31-2 (Parent)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L512W
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q229N
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24260
Role
alias
Source
TCMBank
Preferred
No
Name
ALQ
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Ammonium isobutyrate
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0635770
Role
alias
Source
TCMBank
Preferred
No
Name
C02632
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16135
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4E8936
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 044AA
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 503AA
Role
alias
Source
TCMBank
Preferred
No
Name
Cenex RP b2
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2066771
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-195-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 244-850-2
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 101501
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 101502
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2222
Role
alias
Source
TCMBank
Preferred
No
Name
GR-9234
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5228
Role
alias
Source
TCMBank
Preferred
No
Name
I1754_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
ISB
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6
Role
alias
Source
TCMBank
Preferred
No
Name
Iso-butyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Iso-butyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Isobuttersaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobutyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobutyrate
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutyric acid (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutyric acid [UN2529] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Name
Isopropylformic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Isopropylformic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopropylformic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Kyselina isomaselna [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01020071
Role
alias
Source
TCMBank
Preferred
No
Name
Methylpropanoic acid, 2-
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 62780
Role
alias
Source
TCMBank
Preferred
No
Name
Propanoic acid, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Propanoic acid, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanoic acid, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanoic acid, 2-methyl-, ammonium salt
Role
alias
Source
TCMBank
Preferred
No
Name
Propanoic acid,2-methyl-, ammonium salt (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
Propionic acid, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL929931
Role
alias
Source
TCMBank
Preferred
No
Name
Tenox EBP 2
Role
alias
Source
TCMBank
Preferred
No
Name
Tenox IBP-2
Role
alias
Source
TCMBank
Preferred
No
Name
Tenox IBP-2 Grain Pr.
Role
alias
Source
TCMBank
Preferred
No
Name
UN2529
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3F03259M1O
Role
alias
Source
TCMBank
Preferred
No
Name
W222208_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W222216_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QVY1&1
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Methylpropanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
ammonium 2-methylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
azanium 2-methylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
iso-C3H7COOH
Role
alias
Source
TCMBank
Preferred
No
Name
桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Leaf;White Mulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.alpha.-Methylpropionic acid2-METHYL-PROPIONIC ACID2-Methylpropanoic acid2-Methylpropionic acid22228-82-6240168_ALDRICH3F03259M1O4-02-00-00843 (Beilstein Handbook Reference)46935U_SUPELCO58360_FLUKA79-31-279-31-2 (Parent)AC1L512WAC1Q229NAI3-24260ALQAcetic acid, dimethyl-Ammonium isobutyrateBRN 0635770C02632CHEBI:16135CTK4E8936Caswell No. 044AACaswell No. 503AACenex RP b2DTXSID2066771Dimethylacetic acidEINECS 201-195-7EINECS 244-850-2EPA Pesticide Chemical Code 101501EPA Pesticide Chemical Code 101502FEMA No. 2222GR-9234HSDB 5228I1754_SIGMAISBInChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6Iso-butyric acidIsobutanoateIsobutanoic acidIsobuttersaeureIsobutyrateIsobutyric acid (natural)Isobutyric acid [UN2529] [Flammable liquid]Isopropylformic acidKyselina isomaselna [Czech]LMFA01020071Methylpropanoic acid, 2-NSC 62780Propanoic acid, 2-methyl-Propanoic acid, 2-methyl-, ammonium saltPropanoic acid,2-methyl-, ammonium salt (1:1)Propionic acid, 2-methyl-SCHEMBL929931Tenox EBP 2Tenox IBP-2Tenox IBP-2 Grain Pr.UN2529UNII-3F03259M1OW222208_ALDRICHW222216_ALDRICHWLN: QVY1&1alpha-Methylpropanoic acidammonium 2-methylpropanoateazanium 2-methylpropanoateiso-C3H7COOH桑叶SANG YEWhite Mulberry Leaf;White Mulberry
Cross References
Trusted external identifiers retained for this final record.
Cas
79-31-2
Herb
HBIN030532
Npass
NPC230726
Tcmid
1128723112
Tcmsp
MOL010784
Sym Map
SMIT00793SMIT16002
Tcm Id
3512
Pub Chem
6590
Tcmbank
TCMBANKIN028756TCMBANKIN053615
Etcm Ingredient
Isobutyric acid
Itcmdb Generated
ITX-INGREDIENT-98FABADC1139ITX-INGREDIENT-5B010923720E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25162
Jx
3.1016
Jy
3.30845
Bic
0.87104
Cic
0.33333
Phi
1.80606
Sic
0.87104
Log D
-0.507
Sc 0
6
Sc 1
5
Sc 2
6
Type
Other ingredients
Alog P
0.924
Chi 0
5.1547
Chi 1
2.64273
Chi 2
2.48803
In Ch I
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
Mol Wt
88.10599999999998
Pmi X
14.7787
Cas Id
79-31-2
Energy
3.06
Sc 3 C
2
Sc 3 P
4
Smiles
CC(C)C(=O)O
Zagreb
22
Chi 3 C
0.66666
Chi 3 P
1.33333
Chi V 0
3.93281
Chi V 1
1.8711
Chi V 2
1.49293
Kappa 1
6
Kappa 2
2.22222
Kappa 3
3
Mol Log P
0.727
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
21.845
Chi 3 Ch
0
Dipole X
-0.3231
Dipole Y
-0.84246
Dipole Z
-0.35367
Iac Mean
1.37878
In Ch Ikey
KQNPFQTWMSNSAP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
75.36852275.3685222275.369
Suppress
0
Tcm Name
桑叶
Admet Bbb
-0.471
Chi V 3 C
0.34137
Chi V 3 P
0.4939
Es Sum D O
9.699
Es Sum T N
0
E Adj Equ
24.9711
E Adj Mag
43.0196
Hba Count
1
Hbd Count
0
Iac Total
19.303
Jurs Rasa
0.56338
Jurs Rncg
0.47043
Jurs Rncs
21.775
Jurs Rpcg
0.86907
Jurs Rpcs
6.92688
Jurs Rpsa
0.43661
Jurs Sasa
226.356
Jurs Tasa
127.526
Jurs Tpsa
98.8303
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
27.7289
Shadow Xz
18.5666
Shadow Yz
17.4744
Shadow Nu
1.73418
Tcm Name2
SANG YE
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/4355.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.96912
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
7.99
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.63
Kappa 2 Am
1.92476
Kappa 3 Am
2.63
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.741
Es Sum S Ch3
3.282
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-186.263
Jurs Dpsa 3
35.9386
Jurs Fnsa 1
0.91143
Jurs Fnsa 2
-0.64237
Jurs Fnsa 3
-0.1475
Jurs Fpsa 1
0.08856
Jurs Fpsa 2
0.02657
Jurs Fpsa 3
0.01127
Jurs Pnsa 1
206.309
Jurs Pnsa 2
-145.404
Jurs Pnsa 3
-33.3861
Jurs Ppsa 1
20.0467
Jurs Ppsa 3
2.55254
Jurs Wnsa 1
46.6994
Jurs Wnsa 2
-32.913
Jurs Wnsa 3
-7.55715
Jurs Wpsa 1
4.53768
Jurs Wpsa 3
0.57778
Num Pi Bonds
0
Tcm Name En
White Mulberry Leaf;White Mulberry
Admet Psa 2 D
38.116
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.232
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
0.924
Admet Ext Ppb
-2.59409
Drug Likeness
0.513
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.42804
Shadow Xyfrac
0.64338
Shadow Xzfrac
0.70735
Shadow Yzfrac
0.70312
Strain Energy
1.88
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
88.0524
Molecular Sasa
243.405
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.74677
Shadow Ylength
6.38804
Shadow Zlength
3.89046
Admet Bbb Level
2
Isomeric Smiles
CC(C)C(=O)O
Molecular Savol
211.826
Molecule Weight
88.12
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.68117
Admet Solubility
-0.588
Canonical Smiles
CC(C)C(=O)O
Herb Alias Names
2-Methylpropanoic acid79-31-2Isobutanoic acid2-Methylpropionic acidDimethylacetic acidIso-butyric acidIsopropylformic acidPropanoic acid, 2-methyl-Isobutyrate
Minimized Energy
1.18
Molecular Weight
88.050
Molecular Volume
78.54
Molecular Weight
88.11
Molecule Formula
C4H8O2
Num Macro Chains
0
Molecular Formula
C4H8O2
Molecular Formula
C4H8O2
Molecular Formula
C4H8O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.484
Admet Ext Hepatotoxic
-2.98836
Admet Unknown Alog P98
0
Molecular Surface Area
112.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.324
Admet Ext Ppb Applicability#Md
6.67996
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.47619
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.33
Admet Ext Hepatotoxic Applicability#Md
4.63363
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.596463
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.513