EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90969819

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90969819


InChI Key	SAGNMSDKVIHAAE-UHFFFAOYSA-N
Smiles	O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)N(CCCCCCCC)CCCCCCCC)N(CC)CC)C=5C=CC=CC15
InChI	InChI=1/C40H54N2O3/c1-5-9-11-13-15-19-27-42(28-20-16-14-12-10-6-2)31-24-26-37-36(29-31)40(34-22-18-17-21-33(34)39(43)45-40)35-25-23-32(30-38(35)44-37)41(7-3)8-4/h17-18,21-26,29-30H,5-16,19-20,27-28H2,1-4H3

InChI Key

SAGNMSDKVIHAAE-UHFFFAOYSA-N

Smiles

O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)N(CCCCCCCC)CCCCCCCC)N(CC)CC)C=5C=CC=CC15

InChI

InChI=1/C40H54N2O3/c1-5-9-11-13-15-19-27-42(28-20-16-14-12-10-6-2)31-24-26-37-36(29-31)40(34-22-18-17-21-33(34)39(43)45-40)35-25-23-32(30-38(35)44-37)41(7-3)8-4/h17-18,21-26,29-30H,5-16,19-20,27-28H2,1-4H3

Property Name	Value
Molecular Formula	C40H54N2O3
Molecular Weight	610.41
AlogP	10.63
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	18.0
Polar Surface Area	42.01
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C40H54N2O3

Molecular Weight

610.41

AlogP

10.63

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

18.0

Polar Surface Area

42.01

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	54574-07-1
NORMAN SUSDAT
PubChem	6453031

Resources

Reference

CAS NUMBER

54574-07-1

NORMAN SUSDAT

PubChem

6453031

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

6'-(DIETHYLAMINO)-2'-(DIOCTYLAMINO)SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE

Structure

Physicochemical Descriptors

Cross References