EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q7YVG56Q18
EPA CompTox	DTXSID1051727

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q7YVG56Q18

EPA CompTox

DTXSID1051727


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


InChI Key	HSYLKWSCFRLSKB-UHFFFAOYSA-N
Smiles	Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O
InChI	InChI=1S/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,17-18H,15-16H2

InChI Key

HSYLKWSCFRLSKB-UHFFFAOYSA-N

Smiles

Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O

InChI

InChI=1S/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,17-18H,15-16H2

Property Name	Value
Molecular Formula	C14H10N2O4
Molecular Weight	270.06
AlogP	1.04
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	0.0
Polar Surface Area	126.64
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H10N2O4

Molecular Weight

270.06

AlogP

1.04

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

0.0

Polar Surface Area

126.64

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	145-49-3
NORMAN SUSDAT
FDA SRS	Q7YVG56Q18
PubChem	67351
ChemSpider	60682.0

Resources

Reference

CAS NUMBER

145-49-3

NORMAN SUSDAT

FDA SRS

Q7YVG56Q18

PubChem

67351

ChemSpider

60682.0


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).

1,5-DIAMINO-4,8-DIHYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References