EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	516FAE072O
EPA CompTox	DTXSID7042142

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

516FAE072O

EPA CompTox

DTXSID7042142


InChI Key	HBVUDJVVVFGZMB-UHFFFAOYSA-N
Smiles	CCCCOC(=O)c1c(C)cnc2ccccc12
InChI	InChI=1S/C15H17NO2/c1-3-4-9-18-15(17)14-11(2)10-16-13-8-6-5-7-12(13)14/h5-8,10H,3-4,9H2,1-2H3

InChI Key

HBVUDJVVVFGZMB-UHFFFAOYSA-N

Smiles

CCCCOC(=O)c1c(C)cnc2ccccc12

InChI

InChI=1S/C15H17NO2/c1-3-4-9-18-15(17)14-11(2)10-16-13-8-6-5-7-12(13)14/h5-8,10H,3-4,9H2,1-2H3

Property Name	Value
Molecular Formula	C15H17N1O2
Molecular Weight	243.13
AlogP	3.5
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	39.19
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H17N1O2

Molecular Weight

243.13

AlogP

3.5

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

39.19

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	19764-43-3
NORMAN SUSDAT
FDA SRS	516FAE072O

Resources

Reference

CAS NUMBER

19764-43-3

NORMAN SUSDAT

FDA SRS

516FAE072O

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

METHOQUIN-BUTYL

Structure

Physicochemical Descriptors

Cross References