Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12154
- Core Entity Id
- 16678
- Source Entity Count
- 1
- Preferred Name
- Box
- Name En
- Pubchem Id
- 11107141
- Smiles Canonical
- O=C(O)c1ccccc1
- Molecular Formula
- C7H6O2
- Molecular Weight
- 122.1230
- Inchikey
- WPYMKLBDIGXBTP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
- Isomeric Smiles
- C1=CC=C(C=C1)C(=O)O
- Cas Id
- 65-85-0
- Ob Score
- 31.5460
- Mol Logp
- 0.1626
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5320
- Polar Surface Area
- 37.2900
- Molecular Volume
- 92.9500
- Alogp
- 1.4590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzenecarboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Box
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
BOX
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BOX
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzenecarboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzenecarboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzenecarboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Box
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Box
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Box
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白芍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茯苓; 苦楝皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI SHAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Melia azedarach L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rumex japonicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Peony
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Poria cocos; Szechwan chinaberry bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
109479_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
117500-35-3
Role
alias
Source
HERB_v2
Preferred
No
Name
117500-35-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
12353_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
18102_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
1863-63-4 (AMMONIUM SALT)
Role
alias
Source
TCMBank
Preferred
No
Name
2-(Carboxymethyl-amino)-4-chloro-
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(carboxymethyl)amino]-4-chlorobenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
242381_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
33045_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
33047_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
427608_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
47849_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
582-25-2 (POTASSIUM SALT)
Role
alias
Source
TCMBank
Preferred
No
Name
65-85-0
Role
alias
Source
TCMBank
Preferred
No
Name
65-85-0
Role
alias
Source
HERB_v2
Preferred
No
Name
65-85-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
73983_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
8013-63-6
Role
alias
Source
TCMBank
Preferred
No
Name
99282-79-8
Role
alias
Source
TCMBank
Preferred
No
Name
AC-17987
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-0310
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-03710
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-018010
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-79604
Role
alias
Source
TCMBank
Preferred
No
Name
AK140629
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015963713
Role
alias
Source
TCMBank
Preferred
No
Name
AX8062950
Role
alias
Source
TCMBank
Preferred
No
Name
Acide benzoique
Role
alias
Source
TCMBank
Preferred
No
Name
Acide benzoique [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Acido benzoico [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Aromatic hydroxy acid
Role
alias
Source
TCMBank
Preferred
No
Name
B2670_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
B2920_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
B8027_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
BEZ
Role
alias
Source
TCMBank
Preferred
No
Name
BG00311790
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneformic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneformic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneformic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenemethanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenemethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoate (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoesaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoesaeure GK
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoesaeure GV
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoesaeure [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid (7CI,8CI,9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid (JP15/USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid [USAN:JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2-[(carboxymethyl)amino]-4-chloro-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, tech.
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid-ring-UL-14C
Role
alias
Source
TCMBank
Preferred
No
Name
C00180
Role
alias
Source
TCMBank
Preferred
No
Name
C03096
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1893
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30746
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5I0315
Role
alias
Source
TCMBank
Preferred
No
Name
Carboxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carboxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
Carboxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 081
Role
alias
Source
TCMBank
Preferred
No
Name
D00038
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70455462
Role
alias
Source
TCMBank
Preferred
No
Name
Dracylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Dracylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dracylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
E 210
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-618-2
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 009101
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2131
Role
alias
Source
TCMBank
Preferred
No
Name
Flowers of benjamin
Role
alias
Source
TCMBank
Preferred
No
Name
Flowers of benzoin
Role
alias
Source
TCMBank
Preferred
No
Name
HA 1
Role
alias
Source
TCMBank
Preferred
No
Name
HA 1 (acid)
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 704
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9
Role
alias
Source
TCMBank
Preferred
No
Name
KB-223858
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina benzoova
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina benzoova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
LS-280
Role
alias
Source
TCMBank
Preferred
No
Name
Mettler Toledo Calibration substance ME 18555, Benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091886-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC149
Role
alias
Source
TCMBank
Preferred
No
Name
NSC7918 (AMMONIUM SALT)
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylcarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylcarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylcarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Retarder BA
Role
alias
Source
TCMBank
Preferred
No
Name
Retardex
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10633068
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10633068
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3236365
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213864
Role
alias
Source
TCMBank
Preferred
No
Name
Salvo liquid
Role
alias
Source
TCMBank
Preferred
No
Name
Solvo powder
Role
alias
Source
TCMBank
Preferred
No
Name
Tenn-Plas
Role
alias
Source
TCMBank
Preferred
No
Name
UDXGKLGUAJLLCJ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Unisept BZA
Role
alias
Source
TCMBank
Preferred
No
Name
W213101_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W213128_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QVR
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC21988796
Role
alias
Source
TCMBank
Preferred
No
Name
benzenecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzenecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
benzenecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzoicacid
Role
alias
Source
TCMBank
Preferred
No
Name
hydron
Role
alias
Source
HERB_v2
Preferred
No
Name
hydron
Role
alias
Source
itcmdb_public
Preferred
No
Name
nchembio.2007.22-comp2
Role
alias
Source
TCMBank
Preferred
No
Name
phenylformic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
phenylformic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
phenylformic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27); 18.驱虫药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal; worm-expelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Benzenecarboxylic AcidBenzoic Acid白芍羊蹄茯苓; 苦楝皮BAI SHAOMelia azedarach LRumex japonicusCommon PeonyPoria cocos; Szechwan chinaberry barkYANG TI109479_SIAL117500-35-312353_FLUKA18102_RIEDEL1863-63-4 (AMMONIUM SALT)2-(Carboxymethyl-amino)-4-chloro-2-[(carboxymethyl)amino]-4-chlorobenzoic acid242381_SIAL33045_RIEDEL33047_RIEDEL427608_ALDRICH47849_SUPELCO582-25-2 (POTASSIUM SALT)65-85-073983_FLUKA8013-63-699282-79-8AC-17987AI3-0310AI3-03710AIDS-018010AJ-79604AK140629AKOS015963713AX8062950Acide benzoiqueAcide benzoique [French]Acido benzoico [Italian]Aromatic hydroxy acidB2670_SIGMAB2920_SIGMAB8027_SIGMABEZBG00311790Benzeneformic acidBenzenemethanoic acidBenzoate (VAN)BenzoesaeureBenzoesaeure GKBenzoesaeure GVBenzoesaeure [German]Benzoic acid (7CI,8CI,9CI)Benzoic acid (JP15/USP)Benzoic acid (TN)Benzoic acid (natural)Benzoic acid [USAN:JAN]Benzoic acid, 2-[(carboxymethyl)amino]-4-chloro-Benzoic acid, tech.Benzoic acid-ring-UL-14CC00180C03096CCRIS 1893CHEBI:30746CTK5I0315CarboxybenzeneCaswell No. 081D00038DTXSID70455462Dracylic acidE 210EINECS 200-618-2EPA Pesticide Chemical Code 009101FEMA No. 2131Flowers of benjaminFlowers of benzoinHA 1HA 1 (acid)HSDB 704InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9KB-223858Kyselina benzoovaKyselina benzoova [Czech]LS-280Mettler Toledo Calibration substance ME 18555, Benzoic acidNCGC00091886-01NSC149NSC7918 (AMMONIUM SALT)Phenylcarboxylic acidRetarder BARetardexSCHEMBL10633068SCHEMBL3236365ST5213864Salvo liquidSolvo powderTenn-PlasUDXGKLGUAJLLCJ-UHFFFAOYSA-NUnisept BZAW213101_ALDRICHW213128_ALDRICHWLN: QVRZINC21988796benzoatebenzoicacidhydronnchembio.2007.22-comp2phenylformic acid4.利水渗湿药(27-27); 18.驱虫药(9-9)7.止血药(25-26)dampness-resolving medicinal; worm-expelling medicinalhemostatic medicinal1.凉血止血药(8-9)1.利水消肿药(11-11)blood-cooling hemostatic medicinalwater-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
65-85-0
Hit
C1166
Herb
HBIN017758HBIN017786HBIN018781
Npass
NPC143697
Tcmid
22242416632926
Tcmsp
MOL000219
Sym Map
SMIT02032SMIT02632SMIT02866SMIT22548
Tcm Id
101751017616168163951961819619196206373
Pub Chem
1110714120144841243
Tcmbank
TCMBANKIN025358TCMBANKIN053788TCMBANKIN056928TCMBANKIN057716TCMBANKIN058293
Drug Bank
DB03793
Etcm Ingredient
BOXBenzoic acid
Itcmdb Generated
ITX-INGREDIENT-09856C703414ITX-INGREDIENT-3096A6FBEC62ITX-INGREDIENT-415AF500F08DITX-INGREDIENT-73BD8837E0FCITX-INGREDIENT-7AB423C53650ITX-INGREDIENT-AC5EA74097D0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.41938
Jx
2.91217
Jy
3.00404
Bic
0.6538
Cic
0.75054
Phi
1.60471
Sic
0.76323
Log D
-0.013
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
1.459
Chi 0
6.69023
Chi 1
4.30453
Chi 2
3.6421
In Ch I
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Mol Wt
122.123
Pmi X
18.576818.577418.5967
Energy
14.3114.3214.33
Sc 3 C
2
Sc 3 P
12
Smiles
C(O[H])(=O)c1c([H])c([H])c([H])c([H])c1[H]C1=CC(=C(C=C1Cl)NCC(=O)O)C(=O)OC1=CC=C(C=C1)C(=O)Oc1([H])c(C(O[H])=O)c([H])c([H])c([H])c1[H]c1([H])c([H])c(C(=O)O[H])c([H])c([H])c1[H]
Zagreb
40
37 Flag
37
Chi 3 C
0.5
Chi 3 P
2.59263
Chi V 0
4.74221
Chi V 1
2.58841
Chi V 2
1.67117
C Count
7
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
0.16259999999999991.3848
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
32.816
Chi 3 Ch
0
Dipole X
-0.213010.762220.92569
Dipole Y
-0.63375-0.946090.28835
Dipole Z
-0.000140.00010.00012
Iac Mean
1.42947
In Ch Ikey
WPYMKLBDIGXBTP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.54631.54641431.54641411
Suppress
01
Tcm Name
白芍羊蹄茯苓; 苦楝皮
Admet Bbb
-0.306
Chi V 3 C
0.12897
Chi V 3 P
1.02073
Es Sum D O
10.2
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
21.4421
Jurs Rasa
0.612260.614240.61502
Jurs Rncg
0.37616
Jurs Rncs
17.814717.975918.2177
Jurs Rpcg
0.86114
Jurs Rpcs
8.31968.52759
Jurs Rpsa
0.384970.385750.38773
Jurs Sasa
265.024265.078265.881
Jurs Tasa
162.789163.03
Jurs Tpsa
102.048102.235103.092
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.536436.689736.691
Shadow Xz
22.007722.007822.0142
Shadow Yz
14.994615.378815.379
Shadow Nu
2.406422.414762.41481
Tcm Name2
BAI SHAOMelia azedarach LRumex japonicus
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/829.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/benzoic acid.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex japonicus/Structure/benzoic acid.mol2
Reference
2, 594, 658, 660, 2529, 4233, 4502, 4742, 5427, 5508
Chi V 3 Ch
0
Dipole Mag
0.969560.969760.99127
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
8.384
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.97738
Kappa 2 Am
2.41618
Kappa 3 Am
1.36871
Num Hdonors
01
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.295
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.331
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.88
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-234.646-235.558-235.932
Jurs Dpsa 3
39.443639.450839.722
Jurs Fnsa 1
0.942590.943670.9444
Jurs Fnsa 2
-0.82157-0.82252-0.82315
Jurs Fnsa 3
-0.13706-0.13737-0.13793
Jurs Fpsa 1
0.055590.056320.0574
Jurs Fpsa 2
0.018720.018960.01933
Jurs Fpsa 3
0.011460.011470.01177
Jurs Pnsa 1
249.862250.291250.907
Jurs Pnsa 2
-217.78-218.153-218.69
Jurs Pnsa 3
-36.3303-36.4045-36.6716
Jurs Ppsa 1
14.733114.974615.2162
Jurs Ppsa 3
3.039143.050433.12048
Jurs Wnsa 1
66.233166.333166.7113
Jurs Wnsa 2
-57.7288-57.8159-58.1456
Jurs Wnsa 3
-9.63038-9.64806-9.75029
Jurs Wpsa 1
3.904623.981474.03347
Jurs Wpsa 3
0.805440.811050.82717
Num Pi Bonds
0
Tcm Name En
Common PeonyPoria cocos; Szechwan chinaberry barkYANG TI
Level1 Name
4.利水渗湿药(27-27); 18.驱虫药(9-9)7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)1.利水消肿药(11-11)
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
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
1.459
Admet Ext Ppb
0.481128
Drug Likeness
0.5320.611
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
0
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
12
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.658011.658311.65833
Shadow Xyfrac
0.761110.76504
Shadow Xzfrac
0.788350.79132
Shadow Yzfrac
0.755550.77037
Strain Energy
15.0815.0915.1
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
122.037
Molecular Sasa
282.66
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.181998.210368.21047
Shadow Ylength
5.83695.87135.87141
Shadow Zlength
3.400043.400053.40006
Level1 Name En
dampness-resolving medicinal; worm-expelling medicinalhemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinalwater-draining and swelling-dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)C(=O)O[H+].C1=CC=C(C=C1)C(=O)[O-]
Molecular Savol
251.52
Molecule Weight
121.12122.122
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.96293
Admet Solubility
-1.412
Canonical Smiles
C1=CC=C(C=C1)C(=O)O[H+].C1=CC=C(C=C1)C(=O)[O-]
Herb Alias Names
benzoic acid65-85-0Dracylic acidCarboxybenzeneBenzeneformic acidphenylformic acidBenzenemethanoic acidPhenylcarboxylic acidbenzoate
Minimized Energy
-0.77
Molecular Weight
122.040
Molecular Volume
92.95
Molecular Weight
122.12122.121
Molecule Formula
C7H6O2
Num Macro Chains
0
Molecular Formula
C7H6O2
Molecular Formula
C7H6O2
Molecular Formula
C7H6O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2032.0
Num Macro Residues
0
Num Ring Assemblies
1
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
-1.436
Admet Ext Hepatotoxic
-2.97775
Admet Unknown Alog P98
0
Molecular Surface Area
127.78
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
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.279
Admet Ext Ppb Applicability#Md
10.0573
Fda Maximum Daily Dose (Fdamdd)
0.0050.008
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.51663
Admet Ext Ppb Applicability#Mdpvalue
0.890603
Molecular Fractional Polar Surface Area
0.291
Admet Ext Hepatotoxic Applicability#Md
8.17041
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.223231
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.835545
Quantitative Estimate Of Drug Likeness（Qed）
0.5260.611