EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30885862

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30885862


InChI Key	WZEDZFRFJVWYBI-UHFFFAOYSA-N
Smiles	CCN(c1ccc(C)cc1)c1ccc2c(Oc3ccc(C)cc3C22OC(=O)c3ccccc23)c1
InChI	InChI=1S/C30H25NO3/c1-4-31(21-12-9-19(2)10-13-21)22-14-15-25-28(18-22)33-27-16-11-20(3)17-26(27)30(25)24-8-6-5-7-23(24)29(32)34-30/h5-18H,4H2,1-3H3

InChI Key

WZEDZFRFJVWYBI-UHFFFAOYSA-N

Smiles

CCN(c1ccc(C)cc1)c1ccc2c(Oc3ccc(C)cc3C22OC(=O)c3ccccc23)c1

InChI

InChI=1S/C30H25NO3/c1-4-31(21-12-9-19(2)10-13-21)22-14-15-25-28(18-22)33-27-16-11-20(3)17-26(27)30(25)24-8-6-5-7-23(24)29(32)34-30/h5-18H,4H2,1-3H3

Property Name	Value
Molecular Formula	C30H25N1O3
Molecular Weight	447.18
AlogP	7.03
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	38.77
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C30H25N1O3

Molecular Weight

447.18

AlogP

7.03

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

38.77

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	42228-32-0
NORMAN SUSDAT
PubChem	170621
ChemSpider	149171.0

Resources

Reference

CAS NUMBER

42228-32-0

NORMAN SUSDAT

PubChem

170621

ChemSpider

149171.0

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'-[ETHYL(4-METHYLPHENYL)AMINO]-2'-METHYL-

Structure

Physicochemical Descriptors

Cross References