EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90240433

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90240433


InChI Key	XUAJUKQKJZJNMQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCc1c(OCCOC(=O)NC2=NN(C(=O)C2)c2cc(Cl)ccc2)cc(C)c(Cl)c1
InChI	InChI=1S/C33H45Cl2N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-26-22-29(35)25(2)21-30(26)41-19-20-42-33(40)36-31-24-32(39)38(37-31)28-18-15-17-27(34)23-28/h15,17-18,21-23H,3-14,16,19-20,24H2,1-2H3,(H,36,37,40)

InChI Key

XUAJUKQKJZJNMQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCc1c(OCCOC(=O)NC2=NN(C(=O)C2)c2cc(Cl)ccc2)cc(C)c(Cl)c1

InChI

InChI=1S/C33H45Cl2N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-26-22-29(35)25(2)21-30(26)41-19-20-42-33(40)36-31-24-32(39)38(37-31)28-18-15-17-27(34)23-28/h15,17-18,21-23H,3-14,16,19-20,24H2,1-2H3,(H,36,37,40)

Property Name	Value
Molecular Formula	C33H45Cl2N3O4
Molecular Weight	617.28
AlogP	9.4
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	80.23
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C33H45Cl2N3O4

Molecular Weight

617.28

AlogP

9.4

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

80.23

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	94087-60-2
NORMAN SUSDAT
PubChem	3023431
ChemSpider	2289643.0

Resources

Reference

CAS NUMBER

94087-60-2

NORMAN SUSDAT

PubChem

3023431

ChemSpider

2289643.0

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

2-(4-CHLORO-5-METHYL-2-TETRADECYLPHENOXY)ETHYL (1-(3-CHLOROPHENYL)-4,5-DIHYDRO-5-OXO-1H-PYRAZOL-3-YL)CARBAMATE

Structure

Physicochemical Descriptors

Cross References