EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40447031

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40447031


InChI Key	WZPIJXQLACAELC-UHFFFAOYSA-N
Smiles	COc1cc(Br)c(CN(CCc2ccc(O)cc2)C=O)cc1O
InChI	InChI=1S/C17H18BrNO4/c1-23-17-9-15(18)13(8-16(17)22)10-19(11-20)7-6-12-2-4-14(21)5-3-12/h2-5,8-9,11,21-22H,6-7,10H2,1H3

InChI Key

WZPIJXQLACAELC-UHFFFAOYSA-N

Smiles

COc1cc(Br)c(CN(CCc2ccc(O)cc2)C=O)cc1O

InChI

InChI=1S/C17H18BrNO4/c1-23-17-9-15(18)13(8-16(17)22)10-19(11-20)7-6-12-2-4-14(21)5-3-12/h2-5,8-9,11,21-22H,6-7,10H2,1H3

Property Name	Value
Molecular Formula	C17H18Br1N1O4
Molecular Weight	379.04
AlogP	3.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	70.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H18Br1N1O4

Molecular Weight

379.04

AlogP

3.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

70.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	122584-18-3
NORMAN SUSDAT
PubChem	10883406
ChemSpider	9058675.0

Resources

Reference

CAS NUMBER

122584-18-3

NORMAN SUSDAT

PubChem

10883406

ChemSpider

9058675.0

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

N-[(2-BROMO-5-HYDROXY-4-METHOXYPHENYL)METHYL]-N-[2-(4-HYDROXYPHENYL)ETHYL]FORMAMIDE

Structure

Physicochemical Descriptors

Cross References