EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C62ZH19B0L
EPA CompTox	DTXSID201001487

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C62ZH19B0L

EPA CompTox

DTXSID201001487


InChI Key	ZLNMZWDQJJAEAM-VRELJSORSA-N
Smiles	O=C(N[C@H]1[C@@H](OC(COC(=O)c2cccnc2)[C@@H](OC(=O)c3cccnc3)[C@@H]1OC(=O)c4cccnc4)OC(=O)c5cccnc5)c6cccnc6
InChI	InChI=1S/C36H28N6O10/c43-31(22-6-1-11-37-16-22)42-28-30(51-34(46)25-9-4-14-40-19-25)29(50-33(45)24-8-3-13-39-18-24)27(21-48-32(44)23-7-2-12-38-17-23)49-36(28)52-35(47)26-10-5-15-41-20-26/h1-20,27-30,36H,21H2,(H,42,43)/t27?,28-,29-,30-,36+/m1/s1

InChI Key

ZLNMZWDQJJAEAM-VRELJSORSA-N

Smiles

O=C(N[C@H]1[C@@H](OC(COC(=O)c2cccnc2)[C@@H](OC(=O)c3cccnc3)[C@@H]1OC(=O)c4cccnc4)OC(=O)c5cccnc5)c6cccnc6

InChI

InChI=1S/C36H28N6O10/c43-31(22-6-1-11-37-16-22)42-28-30(51-34(46)25-9-4-14-40-19-25)29(50-33(45)24-8-3-13-39-18-24)27(21-48-32(44)23-7-2-12-38-17-23)49-36(28)52-35(47)26-10-5-15-41-20-26/h1-20,27-30,36H,21H2,(H,42,43)/t27?,28-,29-,30-,36+/m1/s1

Property Name	Value
Molecular Formula	C36H28N6O10
Molecular Weight	704.19
AlogP	3.22
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	211.47
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C36H28N6O10

Molecular Weight

704.19

AlogP

3.22

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

211.47

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	80763-86-6
NORMAN SUSDAT
FDA SRS	C62ZH19B0L

Resources

Reference

CAS NUMBER

80763-86-6

NORMAN SUSDAT

FDA SRS

C62ZH19B0L

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

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Structure

Physicochemical Descriptors

Cross References