EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VY62TIB872
EPA CompTox	DTXSID50185710

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VY62TIB872

EPA CompTox

DTXSID50185710


InChI Key	KVCJCEKJKGLBOK-UHFFFAOYSA-N
Smiles	[Cl-].COc1cc(cc(OC)c1OCC[NH+]1CCOCC1)C(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3

InChI Key

KVCJCEKJKGLBOK-UHFFFAOYSA-N

Smiles

[Cl-].COc1cc(cc(OC)c1OCC[NH+]1CCOCC1)C(=O)c1ccc(Cl)cc1

InChI

InChI=1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3

Property Name	Value
Molecular Formula	C21H24Cl1N1O5
Molecular Weight	405.13
AlogP	3.3
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	57.23
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H24Cl1N1O5

Molecular Weight

405.13

AlogP

3.3

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

57.23

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	31848-01-8
NORMAN SUSDAT
FDA SRS	VY62TIB872
PubChem	35949
ChemSpider	33063.0

Resources

Reference

CAS NUMBER

31848-01-8

NORMAN SUSDAT

FDA SRS

VY62TIB872

PubChem

35949

ChemSpider

33063.0

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

MORCLOFONE

Structure

Physicochemical Descriptors

Cross References