EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8591TIT360
EPA CompTox	DTXSID70162785

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8591TIT360

EPA CompTox

DTXSID70162785


InChI Key	IJOPLMOXIPGJIJ-UHFFFAOYSA-N
Smiles	CCCc1nc(c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(cc1)-c1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)O
InChI	InChI=1S/C48H44N6O6/c1-5-17-41-49-43(47(3,4)57)42(45(55)58-31-40-32(2)59-46(56)60-40)53(41)30-33-26-28-34(29-27-33)38-24-15-16-25-39(38)44-50-51-52-54(44)48(35-18-9-6-10-19-35,36-20-11-7-12-21-36)37-22-13-8-14-23-37/h6-16,18-29,57H,5,17,30-31H2,1-4H3

InChI Key

IJOPLMOXIPGJIJ-UHFFFAOYSA-N

Smiles

CCCc1nc(c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(cc1)-c1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)O

InChI

InChI=1S/C48H44N6O6/c1-5-17-41-49-43(47(3,4)57)42(45(55)58-31-40-32(2)59-46(56)60-40)53(41)30-33-26-28-34(29-27-33)38-24-15-16-25-39(38)44-50-51-52-54(44)48(35-18-9-6-10-19-35,36-20-11-7-12-21-36)37-22-13-8-14-23-37/h6-16,18-29,57H,5,17,30-31H2,1-4H3

Property Name	Value
Molecular Formula	C48H44N6O6
Molecular Weight	800.33
AlogP	8.48
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	151.3
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C48H44N6O6

Molecular Weight

800.33

AlogP

8.48

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

151.3

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	144690-92-6
NORMAN SUSDAT
FDA SRS	8591TIT360
PubChem	19036162
ChemSpider	14059730.0

Resources

Reference

CAS NUMBER

144690-92-6

NORMAN SUSDAT

FDA SRS

8591TIT360

PubChem

19036162

ChemSpider

14059730.0

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

TRITYLOLMESARTAN MEDOXOMIL

Structure

Physicochemical Descriptors

Cross References