EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AMW2MRV3OT
EPA CompTox	DTXSID10220353

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AMW2MRV3OT

EPA CompTox

DTXSID10220353


InChI Key	CZJXBZPJABCCRQ-BULBTXNYSA-N
Smiles	CC12CC(Cl)[C@@]3(Cl)C(CCC4=CC(=O)C=CC34C)C1CC[C@]2(O)C(=O)CO
InChI	InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16-,18+,19+,20-,21-/m0/s1

InChI Key

CZJXBZPJABCCRQ-BULBTXNYSA-N

Smiles

CC12CC(Cl)[C@@]3(Cl)C(CCC4=CC(=O)C=CC34C)C1CC[C@]2(O)C(=O)CO

InChI

InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16-,18+,19+,20-,21-/m0/s1

Property Name	Value
Molecular Formula	C21H26Cl2O4
Molecular Weight	412.12
AlogP	3.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H26Cl2O4

Molecular Weight

412.12

AlogP

3.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.6

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	7008-26-6
NORMAN SUSDAT
FDA SRS	AMW2MRV3OT
PubChem	20054892
ChemSpider	16735776.0

Resources

Reference

CAS NUMBER

7008-26-6

NORMAN SUSDAT

FDA SRS

AMW2MRV3OT

PubChem

20054892

ChemSpider

16735776.0

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

DICHLORISONE

Structure

Physicochemical Descriptors

Cross References