EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	7530S5523M
EPA CompTox	DTXSID50965377

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

7530S5523M

EPA CompTox

DTXSID50965377


InChI Key	KDXSSNBFSJKQMR-JWKFFUIZSA-M
Smiles	[Br-].O=C(OC1CC2CCC(C1)[N+]2(C)CC=3C=CC(=CC3)C=4C=CC=CC4)C(C=5C=CC=CC5)CO
InChI	InChI=1/C30H34NO3.BrH/c1-31(20-22-12-14-24(15-13-22)23-8-4-2-5-9-23)26-16-17-27(31)19-28(18-26)34-30(33)29(21-32)25-10-6-3-7-11-25;/h2-15,26-29,32H,16-21H2,1H3;1H/q+1;/p-1

InChI Key

KDXSSNBFSJKQMR-JWKFFUIZSA-M

Smiles

[Br-].O=C(OC1CC2CCC(C1)[N+]2(C)CC=3C=CC(=CC3)C=4C=CC=CC4)C(C=5C=CC=CC5)CO

InChI

InChI=1/C30H34NO3.BrH/c1-31(20-22-12-14-24(15-13-22)23-8-4-2-5-9-23)26-16-17-27(31)19-28(18-26)34-30(33)29(21-32)25-10-6-3-7-11-25;/h2-15,26-29,32H,16-21H2,1H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C30H34NO3
Molecular Weight	535.17
AlogP	2.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	46.53
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C30H34NO3

Molecular Weight

535.17

AlogP

2.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

46.53

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	511-55-7
NORMAN SUSDAT
FDA SRS	7530S5523M
PubChem	10533

Resources

Reference

CAS NUMBER

511-55-7

NORMAN SUSDAT

FDA SRS

7530S5523M

PubChem

10533

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

XENYTROPIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References