EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	A8M0GXG1XV
EPA CompTox	DTXSID20162790

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

A8M0GXG1XV

EPA CompTox

DTXSID20162790


InChI Key	XIEVZYAEXURSHX-UHFFFAOYSA-N
Smiles	C(CC)C1=NC2=C(N1CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)C=C(C=C2C)C2=NC1=C(N2C)C=CC=C1
InChI	InChI=1S/C33H29N5/c1-4-9-31-36-32-22(2)18-26(33-35-28-12-7-8-13-29(28)37(33)3)19-30(32)38(31)21-23-14-16-24(17-15-23)27-11-6-5-10-25(27)20-34/h5-8,10-19H,4,9,21H2,1-3H3

InChI Key

XIEVZYAEXURSHX-UHFFFAOYSA-N

Smiles

C(CC)C1=NC2=C(N1CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)C=C(C=C2C)C2=NC1=C(N2C)C=CC=C1

InChI

InChI=1S/C33H29N5/c1-4-9-31-36-32-22(2)18-26(33-35-28-12-7-8-13-29(28)37(33)3)19-30(32)38(31)21-23-14-16-24(17-15-23)27-11-6-5-10-25(27)20-34/h5-8,10-19H,4,9,21H2,1-3H3

Property Name	Value
Molecular Formula	C33H29N5
Molecular Weight	495.24
AlogP	7.44
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	59.43
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C33H29N5

Molecular Weight

495.24

AlogP

7.44

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

59.43

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	144702-27-2
NORMAN SUSDAT
FDA SRS	A8M0GXG1XV
PubChem	11961510
ChemSpider	10135754.0

Resources

Reference

CAS NUMBER

144702-27-2

NORMAN SUSDAT

FDA SRS

A8M0GXG1XV

PubChem

11961510

ChemSpider

10135754.0

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

2-DESCARBOXY-2-CYANO TELMISARTAN

Structure

Physicochemical Descriptors

Cross References