EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4V891LH5NB
EPA CompTox	DTXSID90215924

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4V891LH5NB

EPA CompTox

DTXSID90215924


InChI Key	UDUSOMRJOPCWHT-UHFFFAOYSA-N
Smiles	CC(C)c1cccc(C(C)C)c1NC(=O)CN(CC(=O)O)CC(=O)O
InChI	InChI=1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)

InChI Key

UDUSOMRJOPCWHT-UHFFFAOYSA-N

Smiles

CC(C)c1cccc(C(C)C)c1NC(=O)CN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)

Property Name	Value
Molecular Formula	C18H26N2O5
Molecular Weight	350.18
AlogP	2.99
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	110.43
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H26N2O5

Molecular Weight

350.18

AlogP

2.99

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

110.43

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	65717-97-7
NORMAN SUSDAT
FDA SRS	4V891LH5NB
PubChem	171682

Resources

Reference

CAS NUMBER

65717-97-7

NORMAN SUSDAT

FDA SRS

4V891LH5NB

PubChem

171682

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

DISOFENIN

Structure

Physicochemical Descriptors

Cross References