EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QR6229817G
EPA CompTox	DTXSID80216506

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QR6229817G

EPA CompTox

DTXSID80216506


InChI Key	XSYSSUAGVNOMCE-UHFFFAOYSA-N
Smiles	CCCCc1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChI	InChI=1S/C16H22N2O5/c1-2-3-4-12-5-7-13(8-6-12)17-14(19)9-18(10-15(20)21)11-16(22)23/h5-8H,2-4,9-11H2,1H3,(H,17,19)(H,20,21)(H,22,23)

InChI Key

XSYSSUAGVNOMCE-UHFFFAOYSA-N

Smiles

CCCCc1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1

InChI

InChI=1S/C16H22N2O5/c1-2-3-4-12-5-7-13(8-6-12)17-14(19)9-18(10-15(20)21)11-16(22)23/h5-8H,2-4,9-11H2,1H3,(H,17,19)(H,20,21)(H,22,23)

Property Name	Value
Molecular Formula	C16H22N2O5
Molecular Weight	322.15
AlogP	1.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	106.94
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H22N2O5

Molecular Weight

322.15

AlogP

1.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

106.94

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	66292-52-2
NORMAN SUSDAT
FDA SRS	QR6229817G
PubChem	47894
ChemSpider	43575.0

Resources

Reference

CAS NUMBER

66292-52-2

NORMAN SUSDAT

FDA SRS

QR6229817G

PubChem

47894

ChemSpider

43575.0

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

BUTILFENIN

Structure

Physicochemical Descriptors

Cross References