EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VX45582AWM
EPA CompTox	DTXSID4057920

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VX45582AWM

EPA CompTox

DTXSID4057920


InChI Key	WBTYBAGIHOISOQ-UHFFFAOYNA-N
Smiles	CCC(N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C
InChI	InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3/t16-/m1/s1

InChI Key

WBTYBAGIHOISOQ-UHFFFAOYNA-N

Smiles

CCC(N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C

InChI

InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3/t16-/m1/s1

Property Name	Value
Molecular Formula	C18H23N3O4
Molecular Weight	345.17
AlogP	3.23
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	77.57
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H23N3O4

Molecular Weight

345.17

AlogP

3.23

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

77.57

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	101903-30-4
NORMAN SUSDAT
FDA SRS	VX45582AWM
ChemSpider	84434.0

Resources

Reference

CAS NUMBER

101903-30-4

NORMAN SUSDAT

FDA SRS

VX45582AWM

ChemSpider

84434.0

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

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Structure

Physicochemical Descriptors

Cross References