EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9PZ465QM7V
EPA CompTox	DTXSID90232136

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9PZ465QM7V

EPA CompTox

DTXSID90232136


InChI Key	IGNCWWUPXNNJLF-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCN1C(=O)NC2(CC(C)(C)N(C(=O)C)C(C)(C)C2)C1=O
InChI	InChI=1S/C27H49N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(32)27(28-24(29)33)20-25(3,4)30(22(2)31)26(5,6)21-27/h7-21H2,1-6H3,(H,28,33)

InChI Key

IGNCWWUPXNNJLF-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCN1C(=O)NC2(CC(C)(C)N(C(=O)C)C(C)(C)C2)C1=O

InChI

InChI=1S/C27H49N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(32)27(28-24(29)33)20-25(3,4)30(22(2)31)26(5,6)21-27/h7-21H2,1-6H3,(H,28,33)

Property Name	Value
Molecular Formula	C27H49N3O3
Molecular Weight	463.38
AlogP	6.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	73.21
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H49N3O3

Molecular Weight

463.38

AlogP

6.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

73.21

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	83044-92-2
NORMAN SUSDAT
FDA SRS	9PZ465QM7V
PubChem	56842942
ChemSpider	21163529.0

Resources

Reference

CAS NUMBER

83044-92-2

NORMAN SUSDAT

FDA SRS

9PZ465QM7V

PubChem

56842942

ChemSpider

21163529.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

8-ACETYL-3-TETRADECYL-7,7,9,9-TETRAMETHYL-1,3,8-TRIAZASPIRO(4.5)DECANE-2,4-DIONE

Structure

Physicochemical Descriptors

Cross References