EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	6A45F8C6RL
EPA CompTox	DTXSID00950314

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

6A45F8C6RL

EPA CompTox

DTXSID00950314


InChI Key	IPJPTPFIJLFWLP-UHFFFAOYSA-M
Smiles	[Br-].O=[N+]([O-])C1=CC=C(C=C1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4
InChI	InChI=1/C25H21NO2P.BrH/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1

InChI Key

IPJPTPFIJLFWLP-UHFFFAOYSA-M

Smiles

[Br-].O=[N+]([O-])C1=CC=C(C=C1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4

InChI

InChI=1/C25H21NO2P.BrH/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C25H22NO2P
Molecular Weight	477.05
AlogP	2.09
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	43.14
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H22NO2P

Molecular Weight

477.05

AlogP

2.09

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

43.14

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	2767-70-6
NORMAN SUSDAT
FDA SRS	6A45F8C6RL
PubChem	197008

Resources

Reference

CAS NUMBER

2767-70-6

NORMAN SUSDAT

FDA SRS

6A45F8C6RL

PubChem

197008

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

(P-NITROBENZYL)TRIPHENYLPHOSPHONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References