EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R1308VH37P

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R1308VH37P


InChI Key	OCOKWVBYZHBHLU-UHFFFAOYSA-N
Smiles	CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O
InChI	InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3

InChI Key

OCOKWVBYZHBHLU-UHFFFAOYSA-N

Smiles

CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O

InChI

InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3

Property Name	Value
Molecular Formula	C22H34N4O10
Molecular Weight	514.23
AlogP	-0.14
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	11.0
Polar Surface Area	152.3
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C22H34N4O10

Molecular Weight

514.23

AlogP

-0.14

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

11.0

Polar Surface Area

152.3

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	98631-95-9
NORMAN SUSDAT
FDA SRS	R1308VH37P

Resources

Reference

CAS NUMBER

98631-95-9

NORMAN SUSDAT

FDA SRS

R1308VH37P

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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Structure

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