EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	94Q9V45M9B
EPA CompTox	DTXSID0047662

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

94Q9V45M9B

EPA CompTox

DTXSID0047662


InChI Key	NWUWYYSKZYIQAE-WMCAAGNKSA-N
Smiles	CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
InChI	InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1

InChI Key

NWUWYYSKZYIQAE-WMCAAGNKSA-N

Smiles

CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C

InChI

InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1

Property Name	Value
Molecular Formula	C18H28N2O3
Molecular Weight	320.21
AlogP	4.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	74.41
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H28N2O3

Molecular Weight

320.21

AlogP

4.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

74.41

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	140923-17-7
NORMAN SUSDAT
FDA SRS	94Q9V45M9B
PubChem	178565
ChemSpider	155431.0

Resources

Reference

CAS NUMBER

140923-17-7

NORMAN SUSDAT

FDA SRS

94Q9V45M9B

PubChem

178565

ChemSpider

155431.0

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

IPROVALICARB

Structure

Physicochemical Descriptors

Cross References