EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	U574RP8CHR
EPA CompTox	DTXSID6057669

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

U574RP8CHR

EPA CompTox

DTXSID6057669


InChI Key	MLOSJPZSZWUDSK-UHFFFAOYSA-N
Smiles	[Br-].O=C(O)CCCC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
InChI	InChI=1/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H

InChI Key

MLOSJPZSZWUDSK-UHFFFAOYSA-N

Smiles

[Br-].O=C(O)CCCC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3

InChI

InChI=1/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H

Property Name	Value
Molecular Formula	C23H24O2P
Molecular Weight	442.07
AlogP	3.48
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	40.13
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H24O2P

Molecular Weight

442.07

AlogP

3.48

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

40.13

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	17814-85-6
NORMAN SUSDAT
FDA SRS	U574RP8CHR
PubChem	161237

Resources

Reference

CAS NUMBER

17814-85-6

NORMAN SUSDAT

FDA SRS

U574RP8CHR

PubChem

161237

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

(4-CARBOXYBUTYL)TRIPHENYLPHOSPHONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References