EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HX58M2377W
EPA CompTox	DTXSID70232356

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HX58M2377W

EPA CompTox

DTXSID70232356


InChI Key	SBHNNNRQZGYOAU-YVEFUNNKSA-N
Smiles	CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c(Br)[nH]c4cccc(C2=C1)c34
InChI	InChI=1S/C20H25BrN4O/c1-4-25(5-2)20(26)22-12-9-14-13-7-6-8-16-18(13)15(19(21)23-16)10-17(14)24(3)11-12/h6-9,12,17,23H,4-5,10-11H2,1-3H3,(H,22,26)/t12-,17+/m0/s1

InChI Key

SBHNNNRQZGYOAU-YVEFUNNKSA-N

Smiles

CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c(Br)[nH]c4cccc(C2=C1)c34

InChI

InChI=1S/C20H25BrN4O/c1-4-25(5-2)20(26)22-12-9-14-13-7-6-8-16-18(13)15(19(21)23-16)10-17(14)24(3)11-12/h6-9,12,17,23H,4-5,10-11H2,1-3H3,(H,22,26)/t12-,17+/m0/s1

Property Name	Value
Molecular Formula	C20H25Br1N4O1
Molecular Weight	416.12
AlogP	3.81
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	54.86
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H25Br1N4O1

Molecular Weight

416.12

AlogP

3.81

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

54.86

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	83455-48-5
NORMAN SUSDAT
FDA SRS	HX58M2377W

Resources

Reference

CAS NUMBER

83455-48-5

NORMAN SUSDAT

FDA SRS

HX58M2377W

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

BROMERGURIDE

Structure

Physicochemical Descriptors

Cross References