EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	215U8X2R44
EPA CompTox	DTXSID9048722

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

215U8X2R44

EPA CompTox

DTXSID9048722


InChI Key	VRAHPESAMYMDQI-UHFFFAOYSA-N
Smiles	O=C(OCC1(COC(=O)C=2C=NC=CC2)CCCC(COC(=O)C=3C=NC=CC3)(COC(=O)C=4C=NC=CC4)C1O)C=5C=NC=CC5
InChI	InChI=1/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2

InChI Key

VRAHPESAMYMDQI-UHFFFAOYSA-N

Smiles

O=C(OCC1(COC(=O)C=2C=NC=CC2)CCCC(COC(=O)C=3C=NC=CC3)(COC(=O)C=4C=NC=CC4)C1O)C=5C=NC=CC5

InChI

InChI=1/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2

Property Name	Value
Molecular Formula	C34H32N4O9
Molecular Weight	640.22
AlogP	3.51
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	176.99
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C34H32N4O9

Molecular Weight

640.22

AlogP

3.51

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

176.99

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	27959-26-8
NORMAN SUSDAT
FDA SRS	215U8X2R44
PubChem	34081

Resources

Reference

CAS NUMBER

27959-26-8

NORMAN SUSDAT

FDA SRS

215U8X2R44

PubChem

34081

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

NICOMOL

Structure

Physicochemical Descriptors

Cross References