EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60955103

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60955103


InChI Key	AADFBKFELOITOB-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(=O)N1N3C(C=4C=CC=CC4)C3C=5C=CC=CC5
InChI	InChI=1/C22H16N2O2/c25-21-17-13-7-8-14-18(17)22(26)24(21)23-19(15-9-3-1-4-10-15)20(23)16-11-5-2-6-12-16/h1-14,19-20H

InChI Key

AADFBKFELOITOB-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(=O)N1N3C(C=4C=CC=CC4)C3C=5C=CC=CC5

InChI

InChI=1/C22H16N2O2/c25-21-17-13-7-8-14-18(17)22(26)24(21)23-19(15-9-3-1-4-10-15)20(23)16-11-5-2-6-12-16/h1-14,19-20H

Property Name	Value
Molecular Formula	C22H16N2O2
Molecular Weight	340.12
AlogP	4.0
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	40.39
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H16N2O2

Molecular Weight

340.12

AlogP

4.0

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

40.39

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	33474-61-2
NORMAN SUSDAT
PubChem	118081

Resources

Reference

CAS NUMBER

33474-61-2

NORMAN SUSDAT

PubChem

118081

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

TRANS-N-(2,3-DIPHENYLAZIRIDIN-1-YL)PHTHALIMIDE

Structure

Physicochemical Descriptors

Cross References