EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	27J5OW8OGT
EPA CompTox	DTXSID50192065

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

27J5OW8OGT

EPA CompTox

DTXSID50192065


InChI Key	BAQLUVXNKOTTHU-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
InChI	InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3

InChI Key

BAQLUVXNKOTTHU-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1

InChI

InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3

Property Name	Value
Molecular Formula	C31H36Cl1N3O5S1
Molecular Weight	597.21
AlogP	5.83
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	11.0
Polar Surface Area	63.71
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C31H36Cl1N3O5S1

Molecular Weight

597.21

AlogP

5.83

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

11.0

Polar Surface Area

63.71

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	388-51-2
NORMAN SUSDAT
FDA SRS	27J5OW8OGT
PubChem	9800
ChemSpider	9417.0

Resources

Reference

CAS NUMBER

388-51-2

NORMAN SUSDAT

FDA SRS

27J5OW8OGT

PubChem

9800

ChemSpider

9417.0

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

METOFENAZATE

Structure

Physicochemical Descriptors

Cross References