EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MF286Y830Q
EPA CompTox	DTXSID2040995

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MF286Y830Q

EPA CompTox

DTXSID2040995


InChI Key	GVEZIHKRYBHEFX-NQQPLRFYSA-N
Smiles	C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=O)N
InChI	InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1

InChI Key

GVEZIHKRYBHEFX-NQQPLRFYSA-N

Smiles

C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=O)N

InChI

InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1

Property Name	Value
Molecular Formula	C12H17N1O3
Molecular Weight	223.12
AlogP	2.16
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	73.68
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H17N1O3

Molecular Weight

223.12

AlogP

2.16

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

73.68

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	17397-89-6
NORMAN SUSDAT
FDA SRS	MF286Y830Q
PubChem	5282054
ChemSpider	4445281.0

Resources

Reference

CAS NUMBER

17397-89-6

NORMAN SUSDAT

FDA SRS

MF286Y830Q

PubChem

5282054

ChemSpider

4445281.0

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

CERULENIN

Structure

Physicochemical Descriptors

Cross References