EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2357I4Q3WS

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2357I4Q3WS


InChI Key	BNYZXONJFQJYPC-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(oc1C)C(OC(=O)c2cccnc2)C(OC(=O)c3cccnc3)C(COC(=O)c4cccnc4)OC(=O)c5cccnc5
InChI	InChI=1S/C35H28N4O11/c1-21-26(35(44)45-2)15-27(47-21)29(49-33(42)24-9-5-13-38-18-24)30(50-34(43)25-10-6-14-39-19-25)28(48-32(41)23-8-4-12-37-17-23)20-46-31(40)22-7-3-11-36-16-22/h3-19,28-30H,20H2,1-2H3

InChI Key

BNYZXONJFQJYPC-UHFFFAOYSA-N

Smiles

COC(=O)c1cc(oc1C)C(OC(=O)c2cccnc2)C(OC(=O)c3cccnc3)C(COC(=O)c4cccnc4)OC(=O)c5cccnc5

InChI

InChI=1S/C35H28N4O11/c1-21-26(35(44)45-2)15-27(47-21)29(49-33(42)24-9-5-13-38-18-24)30(50-34(43)25-10-6-14-39-19-25)28(48-32(41)23-8-4-12-37-17-23)20-46-31(40)22-7-3-11-36-16-22/h3-19,28-30H,20H2,1-2H3

Property Name	Value
Molecular Formula	C35H28N4O11
Molecular Weight	680.18
AlogP	4.16
Hydrogen Bond Acceptor	15.0
Number of Rotational Bond	13.0
Polar Surface Area	196.2
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C35H28N4O11

Molecular Weight

680.18

AlogP

4.16

Hydrogen Bond Acceptor

15.0

Number of Rotational Bond

13.0

Polar Surface Area

196.2

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	4397-91-5
NORMAN SUSDAT
FDA SRS	2357I4Q3WS

Resources

Reference

CAS NUMBER

4397-91-5

NORMAN SUSDAT

FDA SRS

2357I4Q3WS

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

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