EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CY9M6276C2
EPA CompTox	DTXSID80191102

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CY9M6276C2

EPA CompTox

DTXSID80191102


InChI Key	GKCVFDIGISJVBA-VWLOTQADSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1
InChI	InChI=1S/C27H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-27(30)25-22-23-26(29)28-25/h25H,2-24H2,1H3,(H,28,29)/t25-/m1/s1

InChI Key

GKCVFDIGISJVBA-VWLOTQADSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1

InChI

InChI=1S/C27H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-27(30)25-22-23-26(29)28-25/h25H,2-24H2,1H3,(H,28,29)/t25-/m1/s1

Property Name	Value
Molecular Formula	C27H51N1O3
Molecular Weight	437.39
AlogP	8.47
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	22.0
Polar Surface Area	58.89
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H51N1O3

Molecular Weight

437.39

AlogP

8.47

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

22.0

Polar Surface Area

58.89

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	37673-38-4
NORMAN SUSDAT
FDA SRS	CY9M6276C2
PubChem	56842420
ChemSpider	21230093.0

Resources

Reference

CAS NUMBER

37673-38-4

NORMAN SUSDAT

FDA SRS

CY9M6276C2

PubChem

56842420

ChemSpider

21230093.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PYROGLUTAMYL BEHENATE

Structure

Physicochemical Descriptors

Cross References