IngredientID 31162

Pyrene

C16H10

Relationship Network

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Herb: 12Ingredient: 1Meta-analysis: 2Target: 14Links: 28

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31162
Core Entity Id: 37823
Source Entity Count: 1
Preferred Name: Pyrene
Name En
Pubchem Id: 31423
Smiles Canonical: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
Molecular Formula: C16H10
Molecular Weight: 202.2560
Inchikey: BBEAQIROQSPTKN-UHFFFAOYSA-N
Inchi: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
Isomeric Smiles: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
Cas Id: 129-00-0
Ob Score: 25.0467
Mol Logp: 4.5840
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 0
Drug Likeness: 0.3660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pyrene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Pyrene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pyrene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pyrene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

pyrene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

pyrene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

((2)H??)PYRENE

Role

alias

Source

TCMBank

Preferred

Name

((2)H??)PYRENE

Role

alias

Source

SymMap_v2

Preferred

Name

(2H10)Pyrene

Role

alias

Source

SymMap_v2

Preferred

Name

(2H10)Pyrene

Role

alias

Source

TCMBank

Preferred

Name

.beta.-Pyrene

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene

Role

alias

Source

SymMap_v2

Preferred

Name

1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene

Role

alias

Source

TCMBank

Preferred

Name

129-00-0

Role

alias

Source

TCMBank

Preferred

Name

129-00-0

Role

alias

Source

itcmdb_public

Preferred

Name

129-00-0

Role

alias

Source

HERB_v2

Preferred

Name

131598_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

1718-52-1

Role

alias

Source

SymMap_v2

Preferred

Name

1718-52-1

Role

alias

Source

TCMBank

Preferred

Name

185515_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

36944_RIEDEL

Role

alias

Source

TCMBank

Preferred

Name

40082_SUPELCO

Role

alias

Source

TCMBank

Preferred

Name

48570_SUPELCO

Role

alias

Source

TCMBank

Preferred

Name

48649_SUPELCO

Role

alias

Source

TCMBank

Preferred

Name

571245_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

76165-23-6

Role

alias

Source

TCMBank

Preferred

Name

82648_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

AB-131/40897138

Role

alias

Source

TCMBank

Preferred

Name

AC1OC5FM

Role

alias

Source

TCMBank

Preferred

Name

AC1OC5FM

Role

alias

Source

SymMap_v2

Preferred

Name

AI3-23977

Role

alias

Source

TCMBank

Preferred

Name

AIDS017524

Role

alias

Source

TCMBank

Preferred

Name

BCR177R_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

Benzo(def)phenanthrene

Role

alias

Source

TCMBank

Preferred

Name

Benzo[def]phenanthrene

Role

alias

Source

itcmdb_public

Preferred

Name

Benzo[def]phenanthrene

Role

alias

Source

HERB_v2

Preferred

Name

C14335

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 1256

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 1256

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 1256

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:39106

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:39106

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:39106

Role

alias

Source

itcmdb_public

Preferred

Name

Coal tar pitch volatiles: pyrene

Role

alias

Source

TCMBank

Preferred

Name

EINECS 204-927-3

Role

alias

Source

TCMBank

Preferred

Name

FT-0674169

Role

alias

Source

SymMap_v2

Preferred

Name

FT-0674169

Role

alias

Source

TCMBank

Preferred

Name

HSDB 4023

Role

alias

Source

itcmdb_public

Preferred

Name

HSDB 4023

Role

alias

Source

TCMBank

Preferred

Name

HSDB 4023

Role

alias

Source

HERB_v2

Preferred

Name

InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10

Role

alias

Source

TCMBank

Preferred

Name

J-010765

Role

alias

Source

TCMBank

Preferred

Name

J-010765

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00090910-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00090910-02

Role

alias

Source

TCMBank

Preferred

Name

NSC17534

Role

alias

Source

TCMBank

Preferred

Name

NSC66449

Role

alias

Source

TCMBank

Preferred

Name

P4185_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

P6805_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

P8712_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

P9712_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

PYRENE

Role

alias

Source

TCMBank

Preferred

Name

Perdeuteriopyrene

Role

alias

Source

TCMBank

Preferred

Name

Perdeuteriopyrene

Role

alias

Source

SymMap_v2

Preferred

Name

Pyren

Role

alias

Source

itcmdb_public

Preferred

Name

Pyren

Role

alias

Source

TCMBank

Preferred

Name

Pyren

Role

alias

Source

HERB_v2

Preferred

Name

Pyren [German]

Role

alias

Source

TCMBank

Preferred

Name

Pyrene D10

Role

alias

Source

TCMBank

Preferred

Name

Pyrene D10 10 microg/mL in Cyclohexane

Role

alias

Source

SymMap_v2

Preferred

Name

Pyrene D10 10 microg/mL in Cyclohexane

Role

alias

Source

TCMBank

Preferred

Name

Pyrene D10 100 microg/mL in Acetone

Role

alias

Source

SymMap_v2

Preferred

Name

Pyrene D10 100 microg/mL in Acetone

Role

alias

Source

TCMBank

Preferred

Name

Pyrene D10 100 microg/mL in Acetonitrile

Role

alias

Source

SymMap_v2

Preferred

Name

Pyrene D10 100 microg/mL in Acetonitrile

Role

alias

Source

TCMBank

Preferred

Name

Pyrene solution

Role

alias

Source

TCMBank

Preferred

Name

Pyrene-1,2,3,4,5,6,7,8,9,10-d10

Role

alias

Source

TCMBank

Preferred

Name

Pyrene-1,2,3,4,5,6,7,8,9,10-d10

Role

alias

Source

SymMap_v2

Preferred

Name

Pyrene-4,5,9,10-14C

Role

alias

Source

TCMBank

Preferred

Name

Pyrene-d10

Role

alias

Source

SymMap_v2

Preferred

Name

Pyrene-d10, 98 atom % D

Role

alias

Source

SymMap_v2

Preferred

Name

Pyrene-d10, 98 atom % D

Role

alias

Source

TCMBank

Preferred

Name

Pyrene-d10, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

Pyrene-d10, analytical standard

Role

alias

Source

SymMap_v2

Preferred

Name

Pyrene[def]phenanthrene

Role

alias

Source

TCMBank

Preferred

Name

ST5214713

Role

alias

Source

TCMBank

Preferred

Name

WLN: L666 B6 2AB PJ

Role

alias

Source

TCMBank

Preferred

Name

ZINC01758808

Role

alias

Source

TCMBank

Preferred

Name

[10-2H]Pyrene

Role

alias

Source

TCMBank

Preferred

Name

[10-2H]Pyrene

Role

alias

Source

SymMap_v2

Preferred

Name

beta-Pyrene

Role

alias

Source

HERB_v2

Preferred

Name

beta-Pyrene

Role

alias

Source

TCMBank

Preferred

Name

c0841

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

((2)H??)PYRENE(2H10)Pyrene.beta.-Pyrene1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene129-00-0131598_ALDRICH1718-52-1185515_ALDRICH36944_RIEDEL40082_SUPELCO48570_SUPELCO48649_SUPELCO571245_ALDRICH76165-23-682648_FLUKAAB-131/40897138AC1OC5FMAI3-23977AIDS017524BCR177R_FLUKABenzo(def)phenanthreneBenzo[def]phenanthreneC14335CCRIS 1256CHEBI:39106Coal tar pitch volatiles: pyreneEINECS 204-927-3FT-0674169HSDB 4023InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10J-010765NCGC00090910-01NCGC00090910-02NSC17534NSC66449P4185_SIGMAP6805_SIGMAP8712_SIGMAP9712_SIGMAPerdeuteriopyrenePyrenPyren [German]Pyrene D10Pyrene D10 10 microg/mL in CyclohexanePyrene D10 100 microg/mL in AcetonePyrene D10 100 microg/mL in AcetonitrilePyrene solutionPyrene-1,2,3,4,5,6,7,8,9,10-d10Pyrene-4,5,9,10-14CPyrene-d10Pyrene-d10, 98 atom % DPyrene-d10, analytical standardPyrene[def]phenanthreneST5214713WLN: L666 B6 2AB PJZINC01758808[10-2H]Pyrenebeta-Pyrenec0841

Cross References

Trusted external identifiers retained for this final record.

Cas

129-00-0

Hit

C0343

Herb

HBIN041376

Npass

NPC245896

Tcmid

23221

Tcmsp

MOL005805

Sym Map

SMIT00232

Tcm Id

1454

Pub Chem

31423

Tcmbank

TCMBANKIN011409

Etcm Ingredient

pyrene

Itcmdb Generated

ITX-INGREDIENT-B07D67EFCCCA

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

Mol Wt

202.256

Cas Id

129-00-0

Smiles

C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2

Mol Log P

4.584000000000002

Version

v1,v2

In Ch Ikey

BBEAQIROQSPTKN-UHFFFAOYSA-N

Ob Score

25.0466725.0466703625.047

Suppress

Num Hdonors

Drug Likeness

0.366

Num Hacceptors

Isomeric Smiles

C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2

Molecule Weight

202.26

Canonical Smiles

C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2

Herb Alias Names

129-00-0Benzo[def]phenanthrenePyrenbeta-PyreneBenzo(def)phenanthrene.beta.-PyreneCCRIS 1256CHEBI:39106HSDB 4023

Molecular Weight

202.080

Molecular Weight

202.25

Molecule Formula

C16H10

Molecular Formula

C16H10

Molecular Formula

C16H10

Molecular Formula

C16H10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.643

Quantitative Estimate Of Drug Likeness（Qed）

0.366