EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7PV0B6ED98
EPA CompTox	DTXSID1046891

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7PV0B6ED98

EPA CompTox

DTXSID1046891


InChI Key	MHPZZZZLAQGTHT-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(Br)c(C)c1NC(=O)CN(CC(=O)O)CC(=O)O
InChI	InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)

InChI Key

MHPZZZZLAQGTHT-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(Br)c(C)c1NC(=O)CN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)

Property Name	Value
Molecular Formula	C15H19Br1N2O5
Molecular Weight	386.05
AlogP	2.43
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	110.43
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H19Br1N2O5

Molecular Weight

386.05

AlogP

2.43

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

110.43

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	78266-06-5
NORMAN SUSDAT
FDA SRS	7PV0B6ED98
PubChem	54158
ChemSpider	48922.0

Resources

Reference

CAS NUMBER

78266-06-5

NORMAN SUSDAT

FDA SRS

7PV0B6ED98

PubChem

54158

ChemSpider

48922.0

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

MEBROFENIN

Structure

Physicochemical Descriptors

Cross References