EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MG28C4DU54
EPA CompTox	DTXSID20196595

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MG28C4DU54

EPA CompTox

DTXSID20196595


InChI Key	FMPROMIJBCXFNJ-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccc(C)cc1C
InChI	InChI=1S/C21H19NO3/c1-13-8-9-19(14(2)10-13)22-21(24)18-11-16-6-4-5-7-17(16)12-20(18)25-15(3)23/h4-12H,1-3H3,(H,22,24)

InChI Key

FMPROMIJBCXFNJ-UHFFFAOYSA-N

Smiles

CC(=O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccc(C)cc1C

InChI

InChI=1S/C21H19NO3/c1-13-8-9-19(14(2)10-13)22-21(24)18-11-16-6-4-5-7-17(16)12-20(18)25-15(3)23/h4-12H,1-3H3,(H,22,24)

Property Name	Value
Molecular Formula	C21H19N1O3
Molecular Weight	333.14
AlogP	5.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	58.89
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H19N1O3

Molecular Weight

333.14

AlogP

5.02

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

58.89

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	4569-00-0
NORMAN SUSDAT
FDA SRS	MG28C4DU54
PubChem	78324
ChemSpider	70696.0

Resources

Reference

CAS NUMBER

4569-00-0

NORMAN SUSDAT

FDA SRS

MG28C4DU54

PubChem

78324

ChemSpider

70696.0

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-(N-(2,4-DIMETHYLPHENYL)CARBAMOYL)-3-NAPHTHYL ACETATE

Structure

Physicochemical Descriptors

Cross References