EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9069001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9069001


InChI Key	ADEORFBTPGKHRP-UHFFFAOYSA-N
Smiles	CN(C)c1cc2c(cc1)c(C)c(N1C(=O)C=CC1=O)c(=O)o2
InChI	InChI=1S/C16H14N2O4/c1-9-11-5-4-10(17(2)3)8-12(11)22-16(21)15(9)18-13(19)6-7-14(18)20/h4-8H,1-3H3

InChI Key

ADEORFBTPGKHRP-UHFFFAOYSA-N

Smiles

CN(C)c1cc2c(cc1)c(C)c(N1C(=O)C=CC1=O)c(=O)o2

InChI

InChI=1S/C16H14N2O4/c1-9-11-5-4-10(17(2)3)8-12(11)22-16(21)15(9)18-13(19)6-7-14(18)20/h4-8H,1-3H3

Property Name	Value
Molecular Formula	C16H14N2O4
Molecular Weight	298.1
AlogP	1.6
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	70.83
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H14N2O4

Molecular Weight

298.1

AlogP

1.6

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

70.83

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	55145-14-7
NORMAN SUSDAT
PubChem	93302
ChemSpider	84232.0

Resources

Reference

CAS NUMBER

55145-14-7

NORMAN SUSDAT

PubChem

93302

ChemSpider

84232.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1H-PYRROLE-2,5-DIONE, 1-[7-(DIMETHYLAMINO)-4-METHYL-2-OXO-2H-1-BENZOPYRAN-3-YL]-

Structure

Physicochemical Descriptors

Cross References