EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60233352

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60233352


InChI Key	QZLIQZIVVVPYRA-UHFFFAOYSA-N
Smiles	CCc1cccc(C)c1Nc1cc2c(cc1)C1(OC(=O)c3ccccc13)c1c(O2)cc(Nc2c(C)cccc2CC)cc1
InChI	InChI=1S/C38H34N2O3/c1-5-25-13-9-11-23(3)35(25)39-27-17-19-31-33(21-27)42-34-22-28(40-36-24(4)12-10-14-26(36)6-2)18-20-32(34)38(31)30-16-8-7-15-29(30)37(41)43-38/h7-22,39-40H,5-6H2,1-4H3

InChI Key

QZLIQZIVVVPYRA-UHFFFAOYSA-N

Smiles

CCc1cccc(C)c1Nc1cc2c(cc1)C1(OC(=O)c3ccccc13)c1c(O2)cc(Nc2c(C)cccc2CC)cc1

InChI

InChI=1S/C38H34N2O3/c1-5-25-13-9-11-23(3)35(25)39-27-17-19-31-33(21-27)42-34-22-28(40-36-24(4)12-10-14-26(36)6-2)18-20-32(34)38(31)30-16-8-7-15-29(30)37(41)43-38/h7-22,39-40H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C38H34N2O3
Molecular Weight	566.26
AlogP	9.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	59.59
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C38H34N2O3

Molecular Weight

566.26

AlogP

9.48

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

59.59

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	84373-12-6
NORMAN SUSDAT
PubChem	44151033
ChemSpider	21164141.0

Resources

Reference

CAS NUMBER

84373-12-6

NORMAN SUSDAT

PubChem

44151033

ChemSpider

21164141.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3',6'-BIS((2-ETHYL-6-METHYLPHENYL)AMINO)SPIRO(ISOBENZOFURAN-1(3H),9'-(9H)XANTHENE)-3-ONE

Structure

Physicochemical Descriptors

Cross References