EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	QTUZSJSEZUZNAS-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)c1ccc(Br)cc1Oc1cnc2[nH]ccc2c1
InChI	InChI=1S/C18H17BrN2O3/c1-18(2,3)24-17(22)14-5-4-12(19)9-15(14)23-13-8-11-6-7-20-16(11)21-10-13/h4-10H,1-3H3,(H,20,21)

InChI Key

QTUZSJSEZUZNAS-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)c1ccc(Br)cc1Oc1cnc2[nH]ccc2c1

InChI

InChI=1S/C18H17BrN2O3/c1-18(2,3)24-17(22)14-5-4-12(19)9-15(14)23-13-8-11-6-7-20-16(11)21-10-13/h4-10H,1-3H3,(H,20,21)

Property Name	Value
Molecular Formula	C18H17Br1N2O3
Molecular Weight	388.04
AlogP	5.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	64.21
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H17Br1N2O3

Molecular Weight

388.04

AlogP

5.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

64.21

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1628047-84-6
NORMAN SUSDAT
PubChem	86269454
ChemSpider	44210092.0

Resources

Reference

CAS NUMBER

1628047-84-6

NORMAN SUSDAT

PubChem

86269454

ChemSpider

44210092.0

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

TERT-BUTYL 2-((1H-PYRROLO[2,3-B]PYRIDIN-5-YL)OXY)-4-BROMOBENZOATE

Structure

Physicochemical Descriptors

Cross References