EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50886351

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50886351


InChI Key	IXHBSOXJLNEOPY-UHFFFAOYSA-N
Smiles	O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N(C6=CC=C(C=C6)C)CC)C=7C=CC=CC17
InChI	InChI=1/C36H30N2O3/c1-4-38(26-16-14-23(2)15-17-26)27-18-19-30-34(21-27)40-33-20-24(3)32(37-25-10-6-5-7-11-25)22-31(33)36(30)29-13-9-8-12-28(29)35(39)41-36/h5-22,37H,4H2,1-3H3

InChI Key

IXHBSOXJLNEOPY-UHFFFAOYSA-N

Smiles

O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N(C6=CC=C(C=C6)C)CC)C=7C=CC=CC17

InChI

InChI=1/C36H30N2O3/c1-4-38(26-16-14-23(2)15-17-26)27-18-19-30-34(21-27)40-33-20-24(3)32(37-25-10-6-5-7-11-25)22-31(33)36(30)29-13-9-8-12-28(29)35(39)41-36/h5-22,37H,4H2,1-3H3

Property Name	Value
Molecular Formula	C36H30N2O3
Molecular Weight	538.23
AlogP	8.77
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.8
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C36H30N2O3

Molecular Weight

538.23

AlogP

8.77

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

50.8

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	59129-79-2
NORMAN SUSDAT
PubChem	100964

Resources

Reference

CAS NUMBER

59129-79-2

NORMAN SUSDAT

PubChem

100964

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-6'-[ETHYL(P-TOLYL)AMINO]-3'-METHYLSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE

Structure

Physicochemical Descriptors

Cross References