IngredientID 16859

Dfa

C12H11N

Relationship Network

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Herb: 10Ingredient: 1Target: 12Links: 22

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16859
Core Entity Id: 21909
Source Entity Count: 1
Preferred Name: Dfa
Name En
Pubchem Id: 11487
Smiles Canonical: C1=CC=C(C=C1)NC2=CC=CC=C2
Molecular Formula: C12H11N
Molecular Weight: 169.2270
Inchikey: DMBHHRLKUKUOEG-UHFFFAOYSA-N
Inchi: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
Isomeric Smiles: C1=CC=C(C=C1)NC2=CC=CC=C2
Cas Id: 122-39-4
Ob Score: 31.1250
Mol Logp: 3.4302
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 2
Drug Likeness: 0.7260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

DFA

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dfa

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dfa

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dfa

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

122-39-4

Role

alias

Source

HERB_v2

Preferred

Name

122-39-4

Role

alias

Source

itcmdb_public

Preferred

Name

Anilinobenzene

Role

alias

Source

itcmdb_public

Preferred

Name

Anilinobenzene

Role

alias

Source

HERB_v2

Preferred

Name

Big Dipper

Role

alias

Source

HERB_v2

Preferred

Name

Big Dipper

Role

alias

Source

itcmdb_public

Preferred

Name

Diphenylamine

Role

alias

Source

HERB_v2

Preferred

Name

Diphenylamine

Role

alias

Source

itcmdb_public

Preferred

Name

N,N-DIPHENYLAMINE

Role

alias

Source

HERB_v2

Preferred

Name

N,N-DIPHENYLAMINE

Role

alias

Source

itcmdb_public

Preferred

Name

N-Phenylaniline

Role

alias

Source

itcmdb_public

Preferred

Name

N-Phenylaniline

Role

alias

Source

HERB_v2

Preferred

Name

N-Phenylbenzenamine

Role

alias

Source

HERB_v2

Preferred

Name

N-Phenylbenzenamine

Role

alias

Source

itcmdb_public

Preferred

Name

N-Phenylbenzeneamine

Role

alias

Source

HERB_v2

Preferred

Name

N-Phenylbenzeneamine

Role

alias

Source

itcmdb_public

Preferred

Name

Phenylaniline

Role

alias

Source

HERB_v2

Preferred

Name

Phenylaniline

Role

alias

Source

itcmdb_public

Preferred

Name

Scaldip

Role

alias

Source

HERB_v2

Preferred

Name

Scaldip

Role

alias

Source

itcmdb_public

Preferred

Name

(phenylamino)benzene

Role

alias

Source

TCMBank

Preferred

Name

112763_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

242586_SIAL

Role

alias

Source

TCMBank

Preferred

Name

33149_RIEDEL

Role

alias

Source

TCMBank

Preferred

Name

45456_RIEDEL

Role

alias

Source

TCMBank

Preferred

Name

86352-05-8

Role

alias

Source

TCMBank

Preferred

Name

AI3-00781

Role

alias

Source

TCMBank

Preferred

Name

Aniline, N-phenyl-

Role

alias

Source

TCMBank

Preferred

Name

Benzenamine, N-phenyl-

Role

alias

Source

TCMBank

Preferred

Name

Benzene, (phenylamino)-

Role

alias

Source

TCMBank

Preferred

Name

Benzene, anilino-

Role

alias

Source

TCMBank

Preferred

Name

C.I. 10355

Role

alias

Source

TCMBank

Preferred

Name

C11016

Role

alias

Source

TCMBank

Preferred

Name

C6H5-NH-C6H5

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 4699

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:4640

Role

alias

Source

TCMBank

Preferred

Name

Caswell No. 398

Role

alias

Source

TCMBank

Preferred

Name

DIPHENYL-AMINE

Role

alias

Source

TCMBank

Preferred

Name

Deccoscald 282

Role

alias

Source

TCMBank

Preferred

Name

Difenylamin [Czech]

Role

alias

Source

TCMBank

Preferred

Name

Diphenylamine, reaction product with 2,2,4-trimethylpentene

Role

alias

Source

TCMBank

Preferred

Name

EINECS 204-539-4

Role

alias

Source

TCMBank

Preferred

Name

EINECS 270-485-3

Role

alias

Source

TCMBank

Preferred

Name

EPA Pesticide Chemical Code 038501

Role

alias

Source

TCMBank

Preferred

Name

HSDB 1108

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13

Role

alias

Source

TCMBank

Preferred

Name

N,N-Diphenylamine

Role

alias

Source

TCMBank

Preferred

Name

N-Fenylanilin [Czech]

Role

alias

Source

TCMBank

Preferred

Name

N-Phenylbenzenamine, styrenated

Role

alias

Source

TCMBank

Preferred

Name

NCGC00090889-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00090889-02

Role

alias

Source

TCMBank

Preferred

Name

NSC 215210

Role

alias

Source

TCMBank

Preferred

Name

Naugalube 428L

Role

alias

Source

TCMBank

Preferred

Name

No-Scald

Role

alias

Source

TCMBank

Preferred

Name

No-Scald DPA 283

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_815288

Role

alias

Source

TCMBank

Preferred

Name

PS427_SUPELCO

Role

alias

Source

TCMBank

Preferred

Name

Poly(diphenylamine)

Role

alias

Source

TCMBank

Preferred

Name

ST5406192

Role

alias

Source

TCMBank

Preferred

Name

Shield DPA

Role

alias

Source

TCMBank

Preferred

Name

Styrenated diphenylamine

Role

alias

Source

TCMBank

Preferred

Name

Styrene, reaction product with diphenylamine

Role

alias

Source

TCMBank

Preferred

Name

WLN: RMR

Role

alias

Source

TCMBank

Preferred

Name

ZINC00967716

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

122-39-4AnilinobenzeneBig DipperDiphenylamineN,N-DIPHENYLAMINEN-PhenylanilineN-PhenylbenzenamineN-PhenylbenzeneaminePhenylanilineScaldip(phenylamino)benzene112763_ALDRICH242586_SIAL33149_RIEDEL45456_RIEDEL86352-05-8AI3-00781Aniline, N-phenyl-Benzenamine, N-phenyl-Benzene, (phenylamino)-Benzene, anilino-C.I. 10355C11016C6H5-NH-C6H5CCRIS 4699CHEBI:4640Caswell No. 398DIPHENYL-AMINEDeccoscald 282Difenylamin [Czech]Diphenylamine, reaction product with 2,2,4-trimethylpenteneEINECS 204-539-4EINECS 270-485-3EPA Pesticide Chemical Code 038501HSDB 1108InChI=1/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13N-Fenylanilin [Czech]N-Phenylbenzenamine, styrenatedNCGC00090889-01NCGC00090889-02NSC 215210Naugalube 428LNo-ScaldNo-Scald DPA 283Oprea1_815288PS427_SUPELCOPoly(diphenylamine)ST5406192Shield DPAStyrenated diphenylamineStyrene, reaction product with diphenylamineWLN: RMRZINC00967716

Cross References

Trusted external identifiers retained for this final record.

Cas

122-39-4

Herb

HBIN023512HBIN024210HBIN037495

Npass

NPC229477

Tcmid

32533

Tcmsp

MOL007197

Sym Map

SMIT08679

Tcm Id

2202

Pub Chem

11487

Tcmbank

TCMBANKIN058361

Etcm Ingredient

DFA

Itcmdb Generated

ITX-INGREDIENT-36546FE1A8BE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H

Mol Wt

169.227

Cas Id

122-39-4

Smiles

C1=CC=C(C=C1)NC2=CC=CC=C2

Mol Log P

3.430200000000001

Version

v1,v2

In Ch Ikey

DMBHHRLKUKUOEG-UHFFFAOYSA-N

Ob Score

31.12531.12504586

Suppress

Num Hdonors

Drug Likeness

0.726

Num Hacceptors

Isomeric Smiles

C1=CC=C(C=C1)NC2=CC=CC=C2

Molecule Weight

169.24

Canonical Smiles

C1=CC=C(C=C1)NC2=CC=CC=C2

Herb Alias Names

DiphenylamineN-Phenylaniline122-39-4N,N-DIPHENYLAMINEN-PhenylbenzenamineAnilinobenzeneN-PhenylbenzeneaminePhenylanilineScaldipBig Dipper

Molecular Weight

169.090

Molecular Weight

169.22 g/mol

Molecular Formula

C12H11N

Molecular Formula

C12H11N

Molecular Formula

C12H11N

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.124

Quantitative Estimate Of Drug Likeness（Qed）

0.726