EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40886148

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40886148


InChI Key	JFNWGAYGVJGNBG-UHFFFAOYSA-N
Smiles	O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N6CCCC6)C=7C=CC=CC17
InChI	InChI=1/C31H26N2O3/c1-20-17-28-26(19-27(20)32-21-9-3-2-4-10-21)31(24-12-6-5-11-23(24)30(34)36-31)25-14-13-22(18-29(25)35-28)33-15-7-8-16-33/h2-6,9-14,17-19,32H,7-8,15-16H2,1H3

InChI Key

JFNWGAYGVJGNBG-UHFFFAOYSA-N

Smiles

O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N6CCCC6)C=7C=CC=CC17

InChI

InChI=1/C31H26N2O3/c1-20-17-28-26(19-27(20)32-21-9-3-2-4-10-21)31(24-12-6-5-11-23(24)30(34)36-31)25-14-13-22(18-29(25)35-28)33-15-7-8-16-33/h2-6,9-14,17-19,32H,7-8,15-16H2,1H3

Property Name	Value
Molecular Formula	C31H26N2O3
Molecular Weight	474.19
AlogP	6.91
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.8
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C31H26N2O3

Molecular Weight

474.19

AlogP

6.91

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

50.8

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	55772-72-0
NORMAN SUSDAT
PubChem	108361

Resources

Reference

CAS NUMBER

55772-72-0

NORMAN SUSDAT

PubChem

108361

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

2'-ANILINO-3'-METHYL-6'-PYRROLIDINYLSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE

Structure

Physicochemical Descriptors

Cross References