EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	446VQG66LC
EPA CompTox	DTXSID40212024

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

446VQG66LC

EPA CompTox

DTXSID40212024


InChI Key	DCXHLPGLBYHNMU-UHFFFAOYSA-N
Smiles	COc1cc2c(cc1)n(C(=O)c1ccc(cc1)N=[N+]=[N-])c(C)c2CC(=O)O
InChI	InChI=1S/C19H16N4O4/c1-11-15(10-18(24)25)16-9-14(27-2)7-8-17(16)23(11)19(26)12-3-5-13(6-4-12)21-22-20/h3-9H,10H2,1-2H3,(H,24,25)

InChI Key

DCXHLPGLBYHNMU-UHFFFAOYSA-N

Smiles

COc1cc2c(cc1)n(C(=O)c1ccc(cc1)N=[N+]=[N-])c(C)c2CC(=O)O

InChI

InChI=1S/C19H16N4O4/c1-11-15(10-18(24)25)16-9-14(27-2)7-8-17(16)23(11)19(26)12-3-5-13(6-4-12)21-22-20/h3-9H,10H2,1-2H3,(H,24,25)

Property Name	Value
Molecular Formula	C19H16N4O4
Molecular Weight	364.12
AlogP	4.22
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	117.29
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H16N4O4

Molecular Weight

364.12

AlogP

4.22

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

117.29

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	62851-43-8
NORMAN SUSDAT
FDA SRS	446VQG66LC
PubChem	44179
ChemSpider	40199.0

Resources

Reference

CAS NUMBER

62851-43-8

NORMAN SUSDAT

FDA SRS

446VQG66LC

PubChem

44179

ChemSpider

40199.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ZIDOMETACIN

Structure

Physicochemical Descriptors

Cross References