EcoDrugPlus


Synonyms	4-bromodiphen hydramine Bromazine Bromodiphenhydramine Deserol Histabromamine Neo-benadryl
Status
Molecule Category	Free-form
UNII	T032BI7727
EPA CompTox	DTXSID6022688


InChI Key	NUNIWXHYABYXKF-UHFFFAOYSA-N
Smiles	CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
InChI	InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3

Property Name	Value
Molecular Formula	C17H20BrNO
Molecular Weight	334.26
AlogP	4.12
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	12.47
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	20.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	-	-	-	14.28-22.44

Resources	Reference
CAS NUMBER	118-23-0
ChEBI	59177
ChEMBL	CHEMBL1201245
DrugBank	DB01237
DrugCentral	404
FDA SRS	T032BI7727
Human Metabolome Database	HMDB0015367
Guide to Pharmacology	7132
PharmGKB	PA164760854
PubChem	2444
SureChEMBL	SCHEMBL29806

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, 23^rd March 2026

BROMODIPHENHYDRAMINE

Structure

Physicochemical Descriptors

Pharmacology

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