EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30966307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30966307


InChI Key	ISTVAESNCSYQNV-UHFFFAOYSA-N
Smiles	O=C(OC)C=1C=C2C=CC=CC2=C3C=C(C)C4(OC=5C=C(C=CC5C=C4)N(CC)CC)OC13
InChI	InChI=1/C28H27NO4/c1-5-29(6-2)21-12-11-19-13-14-28(32-25(19)17-21)18(3)15-23-22-10-8-7-9-20(22)16-24(26(23)33-28)27(30)31-4/h7-17H,5-6H2,1-4H3

InChI Key

ISTVAESNCSYQNV-UHFFFAOYSA-N

Smiles

O=C(OC)C=1C=C2C=CC=CC2=C3C=C(C)C4(OC=5C=C(C=CC5C=C4)N(CC)CC)OC13

InChI

InChI=1/C28H27NO4/c1-5-29(6-2)21-12-11-19-13-14-28(32-25(19)17-21)18(3)15-23-22-10-8-7-9-20(22)16-24(26(23)33-28)27(30)31-4/h7-17H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C28H27NO4
Molecular Weight	441.19
AlogP	6.07
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	48.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C28H27NO4

Molecular Weight

441.19

AlogP

6.07

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

48.0

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	51988-29-5
NORMAN SUSDAT
PubChem	103577

Resources

Reference

CAS NUMBER

51988-29-5

NORMAN SUSDAT

PubChem

103577

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

METHYL 7-(DIETHYLAMINO)-2'-METHYLSPIRO[2H-1-BENZOPYRAN-2,3'-[3H]NAPHTHO[2,1-B]PYRAN]-5'-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References