EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6Z4S7EG64C
EPA CompTox	DTXSID7062586

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6Z4S7EG64C

EPA CompTox

DTXSID7062586


InChI Key	BAROIKGEGXXQJO-UHFFFAOYSA-N
Smiles	COc1ccc(NC(=O)c2c(O)cc3ccccc3c2)c(OC)c1
InChI	InChI=1S/C19H17NO4/c1-23-14-7-8-16(18(11-14)24-2)20-19(22)15-9-12-5-3-4-6-13(12)10-17(15)21/h3-11,21H,1-2H3,(H,20,22)

InChI Key

BAROIKGEGXXQJO-UHFFFAOYSA-N

Smiles

COc1ccc(NC(=O)c2c(O)cc3ccccc3c2)c(OC)c1

InChI

InChI=1S/C19H17NO4/c1-23-14-7-8-16(18(11-14)24-2)20-19(22)15-9-12-5-3-4-6-13(12)10-17(15)21/h3-11,21H,1-2H3,(H,20,22)

Property Name	Value
Molecular Formula	C19H17N1O4
Molecular Weight	323.12
AlogP	4.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	71.28
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H17N1O4

Molecular Weight

323.12

AlogP

4.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

71.28

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	2672-77-7
NORMAN SUSDAT
FDA SRS	6Z4S7EG64C
PubChem	75882
ChemSpider	68387.0

Resources

Reference

CAS NUMBER

2672-77-7

NORMAN SUSDAT

FDA SRS

6Z4S7EG64C

PubChem

75882

ChemSpider

68387.0

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

2-NAPHTHALENECARBOXAMIDE, N-(2,4-DIMETHOXYPHENYL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References