IngredientID 34203

Sulfanilicacid

C6H6NNaO3S

Relationship Network

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Herb: 4Ingredient: 1Target: 3Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34203
Core Entity Id: 41212
Source Entity Count: 1
Preferred Name: Sulfanilicacid
Name En
Pubchem Id: 23664644
Smiles Canonical: C1=CC(=CC=C1N)S(=O)(=O)O
Molecular Formula: C6H6NNaO3S
Molecular Weight: 195.1750
Inchikey: KSVSZLXDULFGDQ-UHFFFAOYSA-M
Inchi: InChI=1S/C6H7NO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
Isomeric Smiles: C1=CC(=CC=C1N)S(=O)(=O)[O-].[Na+]
Cas Id
Ob Score: 86.5207
Mol Logp: -2.8231
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.2970
Polar Surface Area: 88.7700
Molecular Volume: 122.1000
Alogp: 0.4160

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Sulfanilic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sulfanilicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sulfanilicacid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sulfanilicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

sulfanilicacid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

荠菜

Role

TCM_name

Source

TCMBank

Preferred

Name

JI CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Shepherdspurse

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-aminobenzene-4-sulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

121-57-3

Role

alias

Source

TCMBank

Preferred

Name

22484-64-6 (zinc[2:1] salt)

Role

alias

Source

TCMBank

Preferred

Name

251917_SIAL

Role

alias

Source

TCMBank

Preferred

Name

28029-EP2311809A1

Role

alias

Source

TCMBank

Preferred

Name

28029-EP2314588A1

Role

alias

Source

TCMBank

Preferred

Name

4-AMINOBENZENESULPHONIC ACID

Role

alias

Source

TCMBank

Preferred

Name

4-ANILINESULFONIC ACID

Role

alias

Source

TCMBank

Preferred

Name

4-Amino-benzenesulfonic acid monosodium salt

Role

alias

Source

HERB_v2

Preferred

Name

4-Amino-benzenesulfonic acid monosodium salt

Role

alias

Source

itcmdb_public

Preferred

Name

4-Aminobenzenesulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

4-Aminobenzenesulphonic Acid (Sulphanilic Acid)

Role

alias

Source

TCMBank

Preferred

Name

4-Sulfanilic acid

Role

alias

Source

TCMBank

Preferred

Name

4-Sulfoaniline

Role

alias

Source

TCMBank

Preferred

Name

4-amino-1-benzenesulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

4-aminobenzene-1-sulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

4-aminobenzenesulfonate

Role

alias

Source

HERB_v2

Preferred

Name

4-aminobenzenesulfonate

Role

alias

Source

itcmdb_public

Preferred

Name

4-aminophenylsulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

434Z8C2635

Role

alias

Source

TCMBank

Preferred

Name

515-74-2

Role

alias

Source

itcmdb_public

Preferred

Name

515-74-2

Role

alias

Source

HERB_v2

Preferred

Name

515-74-2 (hydrochloride salt)

Role

alias

Source

TCMBank

Preferred

Name

856062-06-1

Role

alias

Source

TCMBank

Preferred

Name

86090_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

A3126/0132260

Role

alias

Source

TCMBank

Preferred

Name

AB1003505

Role

alias

Source

TCMBank

Preferred

Name

AC-12565

Role

alias

Source

TCMBank

Preferred

Name

AC1L1R31

Role

alias

Source

TCMBank

Preferred

Name

AC1Q51Y7

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6WPM

Role

alias

Source

TCMBank

Preferred

Name

ACMC-1BOZB

Role

alias

Source

TCMBank

Preferred

Name

AI3-15414

Role

alias

Source

TCMBank

Preferred

Name

AIDS020178

Role

alias

Source

TCMBank

Preferred

Name

AJ-26659

Role

alias

Source

TCMBank

Preferred

Name

AK-53425

Role

alias

Source

TCMBank

Preferred

Name

AKOS000118732

Role

alias

Source

TCMBank

Preferred

Name

AM91128

Role

alias

Source

TCMBank

Preferred

Name

AN-22849

Role

alias

Source

TCMBank

Preferred

Name

ANILINE P-SULFONIC ACID

Role

alias

Source

TCMBank

Preferred

Name

ANW-17754

Role

alias

Source

TCMBank

Preferred

Name

AS01575

Role

alias

Source

TCMBank

Preferred

Name

Aniline-4-sulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

Aniline-p-sulphonic acid

Role

alias

Source

TCMBank

Preferred

Name

BBL011603

Role

alias

Source

TCMBank

Preferred

Name

BB_SC-7049

Role

alias

Source

TCMBank

Preferred

Name

BC204845

Role

alias

Source

TCMBank

Preferred

Name

BDBM50443531

Role

alias

Source

TCMBank

Preferred

Name

BG00601609

Role

alias

Source

TCMBank

Preferred

Name

BR-53425

Role

alias

Source

TCMBank

Preferred

Name

Benzenesulfonic acid, 4-amino-

Role

alias

Source

TCMBank

Preferred

Name

Benzenesulfonic acid, 4-amino-, monosodium salt

Role

alias

Source

HERB_v2

Preferred

Name

Benzenesulfonic acid, 4-amino-, monosodium salt

Role

alias

Source

itcmdb_public

Preferred

Name

Benzenesulphonic acid, 4-amino-

Role

alias

Source

TCMBank

Preferred

Name

C06335

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 4576

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:27500

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1566888

Role

alias

Source

TCMBank

Preferred

Name

CTK0H5255

Role

alias

Source

TCMBank

Preferred

Name

Certified Reference Material

Role

alias

Source

TCMBank

Preferred

Name

DTXSID6024464

Role

alias

Source

TCMBank

Preferred

Name

EC 204-482-5

Role

alias

Source

TCMBank

Preferred

Name

EINECS 204-482-5

Role

alias

Source

TCMBank

Preferred

Name

Epitope ID:122241

Role

alias

Source

TCMBank

Preferred

Name

F0001-0346

Role

alias

Source

TCMBank

Preferred

Name

H459

Role

alias

Source

TCMBank

Preferred

Name

HSDB 5590

Role

alias

Source

TCMBank

Preferred

Name

HVBSAKJJOYLTQU-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

I05-0157

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10

Role

alias

Source

TCMBank

Preferred

Name

J-004536

Role

alias

Source

TCMBank

Preferred

Name

KB-36490

Role

alias

Source

TCMBank

Preferred

Name

KS-00000V3R

Role

alias

Source

TCMBank

Preferred

Name

KSC175E5L

Role

alias

Source

TCMBank

Preferred

Name

Kyselina sulfanilova

Role

alias

Source

TCMBank

Preferred

Name

Kyselina sulfanilova [Czech]

Role

alias

Source

TCMBank

Preferred

Name

LABOTEST-BB LTBB002174

Role

alias

Source

TCMBank

Preferred

Name

LS-650

Role

alias

Source

TCMBank

Preferred

Name

M-6005

Role

alias

Source

TCMBank

Preferred

Name

MCULE-9573132621

Role

alias

Source

TCMBank

Preferred

Name

MFCD00007886

Role

alias

Source

TCMBank

Preferred

Name

MFCD00064394

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00064394

Role

alias

Source

HERB_v2

Preferred

Name

MolPort-001-783-839

Role

alias

Source

TCMBank

Preferred

Name

NCGC00090886-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00090886-02

Role

alias

Source

TCMBank

Preferred

Name

NITRATE REAGENT B

Role

alias

Source

TCMBank

Preferred

Name

NSC 7170

Role

alias

Source

TCMBank

Preferred

Name

Nitrate Reagent B, for microbiology

Role

alias

Source

TCMBank

Preferred

Name

Nizin

Role

alias

Source

TCMBank

Preferred

Name

P-ANILINE SULFONIC ACID

Role

alias

Source

TCMBank

Preferred

Name

P-SULFANILIC ACID

Role

alias

Source

TCMBank

Preferred

Name

PubChem20323

Role

alias

Source

TCMBank

Preferred

Name

RP23551

Role

alias

Source

TCMBank

Preferred

Name

RTR-034638

Role

alias

Source

TCMBank

Preferred

Name

S0120

Role

alias

Source

TCMBank

Preferred

Name

S5263_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

SBB028140

Role

alias

Source

TCMBank

Preferred

Name

SC-26832

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL24407

Role

alias

Source

TCMBank

Preferred

Name

ST2411105

Role

alias

Source

TCMBank

Preferred

Name

ST4084010

Role

alias

Source

TCMBank

Preferred

Name

STK661383

Role

alias

Source

TCMBank

Preferred

Name

SUFANILIC ACID

Role

alias

Source

TCMBank

Preferred

Name

SULFANILATE ZINC

Role

alias

Source

TCMBank

Preferred

Name

SULFANILIC ACID TS

Role

alias

Source

TCMBank

Preferred

Name

SULFANILIC ACID, ACS

Role

alias

Source

TCMBank

Preferred

Name

SULFANILLIC ACID

Role

alias

Source

TCMBank

Preferred

Name

Sodium sulfanilate

Role

alias

Source

HERB_v2

Preferred

Name

Sodium sulfanilate

Role

alias

Source

itcmdb_public

Preferred

Name

Sodium sulphanilate

Role

alias

Source

itcmdb_public

Preferred

Name

Sodium sulphanilate

Role

alias

Source

HERB_v2

Preferred

Name

Sulfanilate Zinc (sulfanilic acid)

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic Acid Anhydrous

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic Acid, Pharmaceutical Secondary Standard

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic acid monosodium salt

Role

alias

Source

itcmdb_public

Preferred

Name

Sulfanilic acid monosodium salt

Role

alias

Source

HERB_v2

Preferred

Name

Sulfanilic acid, 98% 250g

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic acid, 99%

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic acid, 99.0-100.5%, suitable for determination of nitroxide

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic acid, >=99.0%

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic acid, ACS reagent, 99%

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic acid, JIS special grade, 99.0-100.5%

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic acid, United States Pharmacopeia (USP) Reference Standard

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic acid, Vetec(TM) reagent grade, 99%

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic acid, p.a., 98.0-102.0%

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilic acid, puriss. p.a., >=99.0% (T)

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilsaeure

Role

alias

Source

TCMBank

Preferred

Name

Sulfanilsaeure [German]

Role

alias

Source

TCMBank

Preferred

Name

Sulphanilic acid

Role

alias

Source

TCMBank

Preferred

Name

TIMTEC-BB SBB028140

Role

alias

Source

TCMBank

Preferred

Name

TR-034638

Role

alias

Source

TCMBank

Preferred

Name

TRA0084520

Role

alias

Source

TCMBank

Preferred

Name

UKRORGSYN-BB BBR-006490

Role

alias

Source

TCMBank

Preferred

Name

UNII-434Z8C2635

Role

alias

Source

TCMBank

Preferred

Name

ZINC1530397

Role

alias

Source

TCMBank

Preferred

Name

aniline-4-sulphonic acid

Role

alias

Source

TCMBank

Preferred

Name

bmse000726

Role

alias

Source

TCMBank

Preferred

Name

p-Aminophenylsulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

p-aminobenzene sulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

p-aminobenzenesulphonic acid

Role

alias

Source

TCMBank

Preferred

Name

p-sulphanilic acid

Role

alias

Source

TCMBank

Preferred

Name

sodium

Role

alias

Source

HERB_v2

Preferred

Name

sodium

Role

alias

Source

itcmdb_public

Preferred

Name

sodium 4-aminobenzene-1-sulfonate

Role

alias

Source

itcmdb_public

Preferred

Name

sodium 4-aminobenzene-1-sulfonate

Role

alias

Source

HERB_v2

Preferred

Name

sodium 4-aminobenzenesulfonate

Role

alias

Source

HERB_v2

Preferred

Name

sodium 4-aminobenzenesulfonate

Role

alias

Source

itcmdb_public

Preferred

Name

sulfanilic acid

Role

alias

Source

TCMBank

Preferred

Name

Aniline-p-sulfonic acid

Role

alias

Source

itcmdb_public

Preferred

Name

SULFANILIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

p-Aminobenzenesulfonic acid

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Sulfanilic acid荠菜JI CAIShepherdspurse1-aminobenzene-4-sulfonic acid121-57-322484-64-6 (zinc[2:1] salt)251917_SIAL28029-EP2311809A128029-EP2314588A14-AMINOBENZENESULPHONIC ACID4-ANILINESULFONIC ACID4-Amino-benzenesulfonic acid monosodium salt4-Aminobenzenesulfonic acid4-Aminobenzenesulphonic Acid (Sulphanilic Acid)4-Sulfanilic acid4-Sulfoaniline4-amino-1-benzenesulfonic acid4-aminobenzene-1-sulfonic acid4-aminobenzenesulfonate4-aminophenylsulfonic acid434Z8C2635515-74-2515-74-2 (hydrochloride salt)856062-06-186090_FLUKAA3126/0132260AB1003505AC-12565AC1L1R31AC1Q51Y7AC1Q6WPMACMC-1BOZBAI3-15414AIDS020178AJ-26659AK-53425AKOS000118732AM91128AN-22849ANILINE P-SULFONIC ACIDANW-17754AS01575Aniline-4-sulfonic acidAniline-p-sulphonic acidBBL011603BB_SC-7049BC204845BDBM50443531BG00601609BR-53425Benzenesulfonic acid, 4-amino-Benzenesulfonic acid, 4-amino-, monosodium saltBenzenesulphonic acid, 4-amino-C06335CCRIS 4576CHEBI:27500CHEMBL1566888CTK0H5255Certified Reference MaterialDTXSID6024464EC 204-482-5EINECS 204-482-5Epitope ID:122241F0001-0346H459HSDB 5590HVBSAKJJOYLTQU-UHFFFAOYSA-NI05-0157InChI=1/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10J-004536KB-36490KS-00000V3RKSC175E5LKyselina sulfanilovaKyselina sulfanilova [Czech]LABOTEST-BB LTBB002174LS-650M-6005MCULE-9573132621MFCD00007886MFCD00064394MolPort-001-783-839NCGC00090886-01NCGC00090886-02NITRATE REAGENT BNSC 7170Nitrate Reagent B, for microbiologyNizinP-ANILINE SULFONIC ACIDP-SULFANILIC ACIDPubChem20323RP23551RTR-034638S0120S5263_SIGMASBB028140SC-26832SCHEMBL24407ST2411105ST4084010STK661383SUFANILIC ACIDSULFANILATE ZINCSULFANILIC ACID TSSULFANILIC ACID, ACSSULFANILLIC ACIDSodium sulfanilateSodium sulphanilateSulfanilate Zinc (sulfanilic acid)Sulfanilic Acid AnhydrousSulfanilic Acid, Pharmaceutical Secondary StandardSulfanilic acid monosodium saltSulfanilic acid, 98% 250gSulfanilic acid, 99%Sulfanilic acid, 99.0-100.5%, suitable for determination of nitroxideSulfanilic acid, >=99.0%Sulfanilic acid, ACS reagent, 99%Sulfanilic acid, JIS special grade, 99.0-100.5%Sulfanilic acid, United States Pharmacopeia (USP) Reference StandardSulfanilic acid, Vetec(TM) reagent grade, 99%Sulfanilic acid, p.a., 98.0-102.0%Sulfanilic acid, puriss. p.a., >=99.0% (T)SulfanilsaeureSulfanilsaeure [German]Sulphanilic acidTIMTEC-BB SBB028140TR-034638TRA0084520UKRORGSYN-BB BBR-006490UNII-434Z8C2635ZINC1530397aniline-4-sulphonic acidbmse000726p-Aminophenylsulfonic acidp-aminobenzene sulfonic acidp-aminobenzenesulphonic acidp-sulphanilic acidsodiumsodium 4-aminobenzene-1-sulfonatesodium 4-aminobenzenesulfonateAniline-p-sulfonic acidp-Aminobenzenesulfonic acid

Cross References

Trusted external identifiers retained for this final record.

Cas

121-57-3

Herb

HBIN045121HBIN045122

Npass

NPC43655

Tcmid

2045125238

Tcmsp

MOL013313

Sym Map

SMIT17823SMIT13979

Tcm Id

23979

Pub Chem

236646448479

Tcmbank

TCMBANKIN052252TCMBANKIN058260

Etcm Ingredient

Sulfanilic acidSulfanilsaeure

Itcmdb Generated

ITX-INGREDIENT-3961DE36F3CBITX-INGREDIENT-433B37B19A53ITX-INGREDIENT-ACF7B837174CITX-INGREDIENT-73F484F418FF

Attributes

Merged source attributes and domain-specific metadata.

2.55034

2.98616

3.20784

Bic

0.63758

Cic

0.90909

Phi

1.83924

Sic

0.73721

Log D

-1.824

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

0.416

Chi 0

8.48312

Chi 1

4.99901

Chi 2

5.32282

In Ch I

InChI=1S/C6H7NO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1

Mol Wt

195.175

Pmi X

29.405

Energy

15.98

Sc 3 C

Sc 3 P

Smiles

C1=CC(=CC=C1N)S(=O)(=O)Oc1([H])c(N([H])[H])c([H])c([H])c(S(=O)(=O)O[H])c1[H]

Zagreb

Chi 3 C

1.79903

Chi 3 P

3.2406

Chi V 0

6.3752

Chi V 1

4.27013

Chi V 2

3.46563

Kappa 1

9.0909

Kappa 2

3.16406

Kappa 3

2.5

Mol Log P

-2.823099999999999

Sc 3 Ch

Version

v1,v2

Alog P Mr

41.094

Chi 3 Ch

Dipole X

-3.17516

Dipole Y

5.49762

Dipole Z

0.97272

Iac Mean

1.95236

In Ch Ikey

KSVSZLXDULFGDQ-UHFFFAOYSA-M

Is Chiral

Ob Score

86.520695

Suppress

Tcm Name

荠菜

Admet Bbb

-1.322

Chi V 3 C

0.7173

Chi V 3 P

2.04584

Es Sum D O

20.917

Es Sum T N

E Adj Equ

100.842

E Adj Mag

160

Hba Count

Hbd Count

Iac Total

35.1425

Jurs Rasa

0.38567

Jurs Rncg

0.25424

Jurs Rncs

10.9509

Jurs Rpcg

0.99248

Jurs Rpcs

0.76628

Jurs Rpsa

0.61432

Jurs Sasa

309.994

Jurs Tasa

119.555

Jurs Tpsa

190.438

Num Atoms

Num Bonds

Num Rings

Shadow Xy

41.39

Shadow Xz

32.5993

Shadow Yz

21.3366

Shadow Nu

1.75008

Tcm Name2

JI CAI

V Adj Equ

82.7686

V Adj Mag

98.1075

Mol2 Path

/TCM_database/2003_3d_all/7971.mol2

Reference

Chi V 3 Ch

Dipole Mag

6.42275

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

8.511

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

8.0307

Kappa 2 Am

2.51929

Kappa 3 Am

1.92397

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

5.293

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.309

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

5.293

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-295.89

Jurs Dpsa 3

98.0371

Jurs Fnsa 1

0.97725

Jurs Fnsa 2

-2.15631

Jurs Fnsa 3

-0.31219

Jurs Fpsa 1

0.02274

Jurs Fpsa 2

0.0353

Jurs Fpsa 3

0.00407

Jurs Pnsa 1

302.942

Jurs Pnsa 2

-668.441

Jurs Pnsa 3

-96.7747

Jurs Ppsa 1

7.05176

Jurs Ppsa 3

1.26238

Jurs Wnsa 1

93.91

Jurs Wnsa 2

-207.212

Jurs Wnsa 3

-29.9995

Jurs Wpsa 1

2.186

Jurs Wpsa 3

0.39133

Num Pi Bonds

Tcm Name En

Shepherdspurse

Admet Psa 2 D

81.957

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.416

Admet Ext Ppb

-3.43818

Drug Likeness

0.297

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

1.96086

Shadow Xyfrac

0.74027

Shadow Xzfrac

0.61979

Shadow Yzfrac

0.66785

Strain Energy

15.61

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

173.015

Molecular Sasa

322.176

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.59424

Shadow Ylength

5.8276

Shadow Zlength

5.48215

Admet Bbb Level

Isomeric Smiles

C1=CC(=CC=C1N)S(=O)(=O)[O-].[Na+]

Molecular Savol

286.57

Molecule Weight

173.21

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-14.9041

Admet Solubility

-0.925

Canonical Smiles

C1=CC(=CC=C1N)S(=O)(=O)[O-].[Na+]

Herb Alias Names

sodium 4-aminobenzenesulfonate515-74-2Sodium sulfanilateSodium sulphanilate4-Amino-benzenesulfonic acid monosodium saltsodium 4-aminobenzene-1-sulfonateBenzenesulfonic acid, 4-amino-, monosodium saltsodium4-aminobenzenesulfonateMFCD00064394Sulfanilic acid monosodium salt

Minimized Energy

0.37

Molecular Weight

173.010

Molecular Volume

122.1

Molecular Weight

173.19173.19 g/mol

Num Macro Chains

Molecular Formula

C6H7NO3S

Molecular Formula

C6H7NO3S

Molecular Formula

C6H6NNaO3S

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

170.985

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.23

Admet Ext Hepatotoxic

0.168948

Admet Unknown Alog P98

Molecular Surface Area

161.15

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

88.77

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.53

Admet Ext Ppb Applicability#Md

9.42881

Fda Maximum Daily Dose (Fdamdd)

0.015

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.8529

Admet Ext Ppb Applicability#Mdpvalue

0.982387

Molecular Fractional Polar Surface Area

0.55

Admet Ext Hepatotoxic Applicability#Md

10.5862

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.028983

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.021233

Quantitative Estimate Of Drug Likeness（Qed）

0.479