EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H96LB5P7D6
EPA CompTox	DTXSID10143992

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H96LB5P7D6

EPA CompTox

DTXSID10143992


InChI Key	PVZXJTNWDZNFJH-UHFFFAOYSA-N
Smiles	Oc1c(cc2cc(Br)ccc2c1)C(=O)NCCCN1CCOCC1
InChI	InChI=1S/C18H21BrN2O3/c19-15-3-2-13-12-17(22)16(11-14(13)10-15)18(23)20-4-1-5-21-6-8-24-9-7-21/h2-3,10-12,22H,1,4-9H2,(H,20,23)

InChI Key

PVZXJTNWDZNFJH-UHFFFAOYSA-N

Smiles

Oc1c(cc2cc(Br)ccc2c1)C(=O)NCCCN1CCOCC1

InChI

InChI=1S/C18H21BrN2O3/c19-15-3-2-13-12-17(22)16(11-14(13)10-15)18(23)20-4-1-5-21-6-8-24-9-7-21/h2-3,10-12,22H,1,4-9H2,(H,20,23)

Property Name	Value
Molecular Formula	C18H21Br1N2O3
Molecular Weight	392.07
AlogP	3.33
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	65.29
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H21Br1N2O3

Molecular Weight

392.07

AlogP

3.33

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

65.29

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	10155-48-3
NORMAN SUSDAT
FDA SRS	H96LB5P7D6
PubChem	82415
ChemSpider	74377.0

Resources

Reference

CAS NUMBER

10155-48-3

NORMAN SUSDAT

FDA SRS

H96LB5P7D6

PubChem

82415

ChemSpider

74377.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

7-BROMO-3-HYDROXY-N-(3-(MORPHOLIN-4-YL)PROPYL)NAPHTHALENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References