EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	RT6K0322Q7
EPA CompTox	DTXSID30990329

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

RT6K0322Q7

EPA CompTox

DTXSID30990329


InChI Key	VSXZKSNSPQZSDB-UHFFFAOYSA-N
Smiles	[Cl-].CC(C)c1cc(Cl)c(C)cc1OCCC[N+](C)(C)Cc2ccc(Br)cc2
InChI	InChI=1S/C22H30BrClNO/c1-16(2)20-14-21(24)17(3)13-22(20)26-12-6-11-25(4,5)15-18-7-9-19(23)10-8-18/h7-10,13-14,16H,6,11-12,15H2,1-5H3/q+1

InChI Key

VSXZKSNSPQZSDB-UHFFFAOYSA-N

Smiles

[Cl-].CC(C)c1cc(Cl)c(C)cc1OCCC[N+](C)(C)Cc2ccc(Br)cc2

InChI

InChI=1S/C22H30BrClNO/c1-16(2)20-14-21(24)17(3)13-22(20)26-12-6-11-25(4,5)15-18-7-9-19(23)10-8-18/h7-10,13-14,16H,6,11-12,15H2,1-5H3/q+1

Property Name	Value
Molecular Formula	C22H30Br1Cl1N1O1
Molecular Weight	438.12
AlogP	6.58
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	9.23
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H30Br1Cl1N1O1

Molecular Weight

438.12

AlogP

6.58

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

9.23

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	7008-13-1
NORMAN SUSDAT
FDA SRS	RT6K0322Q7

Resources

Reference

CAS NUMBER

7008-13-1

NORMAN SUSDAT

FDA SRS

RT6K0322Q7

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

HALOPENIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References