EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	65O78F9T1W

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

65O78F9T1W


InChI Key	QSXXLDDWVCEBFP-UHFFFAOYSA-N
Smiles	CCOCn1cnc2N(C)C(=O)N(CCCCC(C)(C)O)C(=O)c12
InChI	InChI=1S/C16H26N4O4/c1-5-24-11-19-10-17-13-12(19)14(21)20(15(22)18(13)4)9-7-6-8-16(2,3)23/h10,23H,5-9,11H2,1-4H3

InChI Key

QSXXLDDWVCEBFP-UHFFFAOYSA-N

Smiles

CCOCn1cnc2N(C)C(=O)N(CCCCC(C)(C)O)C(=O)c12

InChI

InChI=1S/C16H26N4O4/c1-5-24-11-19-10-17-13-12(19)14(21)20(15(22)18(13)4)9-7-6-8-16(2,3)23/h10,23H,5-9,11H2,1-4H3

Property Name	Value
Molecular Formula	C16H26N4O4
Molecular Weight	338.2
AlogP	0.83
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	91.28
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H26N4O4

Molecular Weight

338.2

AlogP

0.83

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

91.28

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	105102-21-4
NORMAN SUSDAT
FDA SRS	65O78F9T1W

Resources

Reference

CAS NUMBER

105102-21-4

NORMAN SUSDAT

FDA SRS

65O78F9T1W

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...

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Last update: Monday, 3 November 2025

TORBAFYLLINE

Structure

Physicochemical Descriptors

Cross References