EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VI08KS44V0

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VI08KS44V0


InChI Key	XPYLKZZOBVLVHB-WVGSSIFTSA-N
Smiles	O=C(OC(C)CN(CC)CC)C1CCCCC1(O)C2CCCCC2
InChI	InChI=1/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3

InChI Key

XPYLKZZOBVLVHB-WVGSSIFTSA-N

Smiles

O=C(OC(C)CN(CC)CC)C1CCCCC1(O)C2CCCCC2

InChI

InChI=1/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3

Property Name	Value
Molecular Formula	C20H37NO3
Molecular Weight	339.28
AlogP	3.76
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	49.77
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H37NO3

Molecular Weight

339.28

AlogP

3.76

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

49.77

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	53716-44-2
NORMAN SUSDAT
FDA SRS	VI08KS44V0
PubChem	9949802

Resources

Reference

CAS NUMBER

53716-44-2

NORMAN SUSDAT

FDA SRS

VI08KS44V0

PubChem

9949802

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

Physicochemical Descriptors

Cross References