EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WCC8Z95027
EPA CompTox	DTXSID90870057

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WCC8Z95027

EPA CompTox

DTXSID90870057


InChI Key	IDAWWPOAHPVPMY-UHFFFAOYSA-N
Smiles	CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(=O)OC(C)OC(=O)OCC
InChI	InChI=1S/C27H29ClN6O5/c1-4-6-11-22-29-24(28)23(26(35)38-17(3)39-27(36)37-5-2)34(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-30-32-33-31-25/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,30,31,32,33)

InChI Key

IDAWWPOAHPVPMY-UHFFFAOYSA-N

Smiles

CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(=O)OC(C)OC(=O)OCC

InChI

InChI=1S/C27H29ClN6O5/c1-4-6-11-22-29-24(28)23(26(35)38-17(3)39-27(36)37-5-2)34(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-30-32-33-31-25/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,30,31,32,33)

Property Name	Value
Molecular Formula	C27H29Cl1N6O5
Molecular Weight	552.19
AlogP	5.45
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	134.11
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C27H29Cl1N6O5

Molecular Weight

552.19

AlogP

5.45

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

134.11

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	149968-26-3
NORMAN SUSDAT
FDA SRS	WCC8Z95027

Resources

Reference

CAS NUMBER

149968-26-3

NORMAN SUSDAT

FDA SRS

WCC8Z95027

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ELISARTAN

Structure

Physicochemical Descriptors

Cross References