EcoDrugPlus


Synonyms	Acetomenaphthone Acetomenaphtone Menadiol diacetate NSC-403062 Vitamin k4
Status
Molecule Category	UNKNOWN
UNII	DWG8UZD9HT
EPA CompTox	DTXSID4046236

Synonyms

Acetomenaphthone

Acetomenaphtone

Menadiol diacetate

NSC-403062

Vitamin k4

Status

Molecule Category

UNKNOWN

UNII

DWG8UZD9HT

EPA CompTox

DTXSID4046236


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	RYWSYCQQUDFMAU-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12
InChI	InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3

InChI Key

RYWSYCQQUDFMAU-UHFFFAOYSA-N

Smiles

CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12

InChI

InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3

Property Name	Value
Molecular Formula	C15H14O4
Molecular Weight	258.27
AlogP	3.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	52.6
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H14O4

Molecular Weight

258.27

AlogP

3.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

52.6

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

19.0

Resources	Reference
ChEBI	31164
ChEMBL	CHEMBL1479848
FDA SRS	DWG8UZD9HT
Human Metabolome Database	HMDB0032725
PubChem	11310
SureChEMBL	SCHEMBL209382
ZINC	ZINC000000000867

Resources

Reference

ChEBI

31164

ChEMBL

CHEMBL1479848

FDA SRS

DWG8UZD9HT

Human Metabolome Database

PubChem

SureChEMBL

ZINC


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ACETOMENAPHTHONE

Structure

Physicochemical Descriptors

Cross References