EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	66B2RBU5E4
EPA CompTox	DTXSID70232972

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

66B2RBU5E4

EPA CompTox

DTXSID70232972


InChI Key	INHDDLDQONYNHO-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccc(Cl)cc1
InChI	InChI=1S/C19H14ClNO3/c1-12(22)24-18-11-14-5-3-2-4-13(14)10-17(18)19(23)21-16-8-6-15(20)7-9-16/h2-11H,1H3,(H,21,23)

InChI Key

INHDDLDQONYNHO-UHFFFAOYSA-N

Smiles

CC(=O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccc(Cl)cc1

InChI

InChI=1S/C19H14ClNO3/c1-12(22)24-18-11-14-5-3-2-4-13(14)10-17(18)19(23)21-16-8-6-15(20)7-9-16/h2-11H,1H3,(H,21,23)

Property Name	Value
Molecular Formula	C19H14Cl1N1O3
Molecular Weight	339.07
AlogP	4.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	55.4
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H14Cl1N1O3

Molecular Weight

339.07

AlogP

4.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

55.4

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	84100-15-2
NORMAN SUSDAT
FDA SRS	66B2RBU5E4
PubChem	4291037
ChemSpider	2286783.0

Resources

Reference

CAS NUMBER

84100-15-2

NORMAN SUSDAT

FDA SRS

66B2RBU5E4

PubChem

4291037

ChemSpider

2286783.0

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

2-(N-(P-CHLOROPHENYL)CARBAMOYL)-3-NAPHTHYL ACETATE

Structure

Physicochemical Descriptors

Cross References