EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	31L760807H
EPA CompTox	DTXSID50189319

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

31L760807H

EPA CompTox

DTXSID50189319


InChI Key	YNZXWQJZEDLQEG-UHFFFAOYSA-N
Smiles	COc1cc2c(N)nc(nc2c(OC)c1OC)N1CCN(CC1)C(=O)OCC(C)(C)O
InChI	InChI=1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23)

InChI Key

YNZXWQJZEDLQEG-UHFFFAOYSA-N

Smiles

COc1cc2c(N)nc(nc2c(OC)c1OC)N1CCN(CC1)C(=O)OCC(C)(C)O

InChI

InChI=1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23)

Property Name	Value
Molecular Formula	C20H29N5O6
Molecular Weight	435.21
AlogP	1.1
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	133.23
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H29N5O6

Molecular Weight

435.21

AlogP

1.1

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

133.23

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	35795-16-5
NORMAN SUSDAT
FDA SRS	31L760807H
PubChem	37264
ChemSpider	34203.0

Resources

Reference

CAS NUMBER

35795-16-5

NORMAN SUSDAT

FDA SRS

31L760807H

PubChem

37264

ChemSpider

34203.0

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...

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

Last update: Monday, 3 November 2025

TRIMAZOSIN

Structure

Physicochemical Descriptors

Cross References