EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90887246

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90887246


InChI Key	RYSOWSAJXSTJPE-UHFFFAOYSA-N
Smiles	CCCCCCN(CC)c1ccc2c(Oc3cc(C)c(Nc4ccccc4)cc3C22OC(=O)c3ccccc23)c1
InChI	InChI=1S/C35H36N2O3/c1-4-6-7-13-20-37(5-2)26-18-19-29-33(22-26)39-32-21-24(3)31(36-25-14-9-8-10-15-25)23-30(32)35(29)28-17-12-11-16-27(28)34(38)40-35/h8-12,14-19,21-23,36H,4-7,13,20H2,1-3H3

InChI Key

RYSOWSAJXSTJPE-UHFFFAOYSA-N

Smiles

CCCCCCN(CC)c1ccc2c(Oc3cc(C)c(Nc4ccccc4)cc3C22OC(=O)c3ccccc23)c1

InChI

InChI=1S/C35H36N2O3/c1-4-6-7-13-20-37(5-2)26-18-19-29-33(22-26)39-32-21-24(3)31(36-25-14-9-8-10-15-25)23-30(32)35(29)28-17-12-11-16-27(28)34(38)40-35/h8-12,14-19,21-23,36H,4-7,13,20H2,1-3H3

Property Name	Value
Molecular Formula	C35H36N2O3
Molecular Weight	532.27
AlogP	8.71
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	50.8
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C35H36N2O3

Molecular Weight

532.27

AlogP

8.71

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

50.8

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	70516-51-7
NORMAN SUSDAT
PubChem	112211
ChemSpider	100587.0

Resources

Reference

CAS NUMBER

70516-51-7

NORMAN SUSDAT

PubChem

112211

ChemSpider

100587.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 6'-(ETHYLHEXYLAMINO)-3'-METHYL-2'-(PHENYLAMINO)-

Structure

Physicochemical Descriptors

Cross References