EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N0UJG23A3Y
EPA CompTox	DTXSID80158417

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N0UJG23A3Y

EPA CompTox

DTXSID80158417


InChI Key	QQPGGBNMTNDKEY-UHFFFAOYSA-N
Smiles	CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3

InChI Key

QQPGGBNMTNDKEY-UHFFFAOYSA-N

Smiles

CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3

Property Name	Value
Molecular Formula	C41H37Cl1N6O1
Molecular Weight	664.27
AlogP	8.58
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	81.65
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C41H37Cl1N6O1

Molecular Weight

664.27

AlogP

8.58

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

81.65

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	133909-99-6
NORMAN SUSDAT
FDA SRS	N0UJG23A3Y
PubChem	10865273
ChemSpider	9040559.0

Resources

Reference

CAS NUMBER

133909-99-6

NORMAN SUSDAT

FDA SRS

N0UJG23A3Y

PubChem

10865273

ChemSpider

9040559.0

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

TRITYLLOSARTAN

Structure

Physicochemical Descriptors

Cross References