EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L2D8DE8S32

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L2D8DE8S32


InChI Key	DPSZCDLTWOSLJP-UHFFFAOYSA-N
Smiles	COCCOc1ccc(OCC(O)CNCCOc2ccc(O)c(c2)C(N)=O)cc1
InChI	InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-20(25)19(12-18)21(22)26/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26)

InChI Key

DPSZCDLTWOSLJP-UHFFFAOYSA-N

Smiles

COCCOc1ccc(OCC(O)CNCCOc2ccc(O)c(c2)C(N)=O)cc1

InChI

InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-20(25)19(12-18)21(22)26/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26)

Property Name	Value
Molecular Formula	C21H28N2O7
Molecular Weight	420.19
AlogP	1.71
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	14.0
Polar Surface Area	133.49
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H28N2O7

Molecular Weight

420.19

AlogP

1.71

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

14.0

Polar Surface Area

133.49

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	76812-98-1
NORMAN SUSDAT
FDA SRS	L2D8DE8S32

Resources

Reference

CAS NUMBER

76812-98-1

NORMAN SUSDAT

FDA SRS

L2D8DE8S32

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRIGEVOLOL

Structure

Physicochemical Descriptors

Cross References