EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	RHN157F30Q
EPA CompTox	DTXSID7020057

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

RHN157F30Q

EPA CompTox

DTXSID7020057


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


InChI Key	ZLCUIOWQYBYEBG-UHFFFAOYSA-N
Smiles	Cc1ccc2C(=O)c3c(cccc3)C(=O)c2c1N
InChI	InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3

InChI Key

ZLCUIOWQYBYEBG-UHFFFAOYSA-N

Smiles

Cc1ccc2C(=O)c3c(cccc3)C(=O)c2c1N

InChI

InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3

Property Name	Value
Molecular Formula	C15H11N1O2
Molecular Weight	237.08
AlogP	2.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	60.16
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H11N1O2

Molecular Weight

237.08

AlogP

2.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

60.16

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	82-28-0
NORMAN SUSDAT
FDA SRS	RHN157F30Q
PubChem	6702
ChemSpider	6447.0

Resources

Reference

CAS NUMBER

82-28-0

NORMAN SUSDAT

FDA SRS

RHN157F30Q

PubChem

6702

ChemSpider

6447.0


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).

1-AMINO-2-METHYLANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References