EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6068305

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6068305


InChI Key	MGHXERGCHHWTER-UHFFFAOYSA-N
Smiles	CCNc1cc2c(cc1C)C1(OC(=O)c3c1cccc3)c1c(O2)cc(NCC)c(C)c1
InChI	InChI=1S/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)26(18-10-8-7-9-17(18)25(29)31-26)20-12-16(4)22(28-6-2)14-24(20)30-23/h7-14,27-28H,5-6H2,1-4H3

InChI Key

MGHXERGCHHWTER-UHFFFAOYSA-N

Smiles

CCNc1cc2c(cc1C)C1(OC(=O)c3c1cccc3)c1c(O2)cc(NCC)c(C)c1

InChI

InChI=1S/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)26(18-10-8-7-9-17(18)25(29)31-26)20-12-16(4)22(28-6-2)14-24(20)30-23/h7-14,27-28H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C26H26N2O3
Molecular Weight	414.19
AlogP	5.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	59.59
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C26H26N2O3

Molecular Weight

414.19

AlogP

5.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

59.59

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	41382-37-0
NORMAN SUSDAT
PubChem	170500
ChemSpider	149071.0

Resources

Reference

CAS NUMBER

41382-37-0

NORMAN SUSDAT

PubChem

170500

ChemSpider

149071.0

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, 3',6'-BIS(ETHYLAMINO)-2',7'-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References