EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00953507

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00953507


InChI Key	AQLADWRJWIVBQK-UHFFFAOYSA-N
Smiles	O=C(OCCOC=1C=C(C(Cl)=CC1CCCCCCCCCCCCCC)C)NC2=NN(C(=O)C2C)C3=CC=C(C=C3)S(=O)(=O)C
InChI	InChI=1/C35H50ClN3O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-28-25-31(36)26(2)24-32(28)44-22-23-45-35(41)37-33-27(3)34(40)39(38-33)29-18-20-30(21-19-29)46(4,42)43/h18-21,24-25,27H,5-17,22-23H2,1-4H3,(H,37,38,41)

InChI Key

AQLADWRJWIVBQK-UHFFFAOYSA-N

Smiles

O=C(OCCOC=1C=C(C(Cl)=CC1CCCCCCCCCCCCCC)C)NC2=NN(C(=O)C2C)C3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1/C35H50ClN3O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-28-25-31(36)26(2)24-32(28)44-22-23-45-35(41)37-33-27(3)34(40)39(38-33)29-18-20-30(21-19-29)46(4,42)43/h18-21,24-25,27H,5-17,22-23H2,1-4H3,(H,37,38,41)

Property Name	Value
Molecular Formula	C35H50ClN3O6S
Molecular Weight	675.31
AlogP	8.4
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	114.37
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C35H50ClN3O6S

Molecular Weight

675.31

AlogP

8.4

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

114.37

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	31522-10-8
NORMAN SUSDAT
PubChem	3015576

Resources

Reference

CAS NUMBER

31522-10-8

NORMAN SUSDAT

PubChem

3015576

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

2-(4-CHLORO-5-METHYL-2-TETRADECYLPHENOXY)ETHYL [4,5-DIHYDRO-4-METHYL-1-[4-(METHYLSULPHONYL)PHENYL]-5-OXO-1H-PYRAZOL-3-YL]CARBAMATE

Structure

Physicochemical Descriptors

Cross References