EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	34021JC2Z6
EPA CompTox	DTXSID6021119

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

34021JC2Z6

EPA CompTox

DTXSID6021119


InChI Key	SPJCRMJCFSJKDE-ZWBUGVOYSA-N
Smiles	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl
InChI	InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1

InChI Key

SPJCRMJCFSJKDE-ZWBUGVOYSA-N

Smiles

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl

InChI

InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1

Property Name	Value
Molecular Formula	C39H59Cl2NO2
Molecular Weight	643.39
AlogP	10.47
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	29.54
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C39H59Cl2NO2

Molecular Weight

643.39

AlogP

10.47

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

29.54

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	3546-10-9
NORMAN SUSDAT
FDA SRS	34021JC2Z6
PubChem	266461
ChemSpider	234187.0

Resources

Reference

CAS NUMBER

3546-10-9

NORMAN SUSDAT

FDA SRS

34021JC2Z6

PubChem

266461

ChemSpider

234187.0

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

PHENESTERIN

Structure

Physicochemical Descriptors

Cross References