EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	332VLD554F
EPA CompTox	DTXSID401313806

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

332VLD554F

EPA CompTox

DTXSID401313806


InChI Key	QAIOVDNCIZSSSF-RFAJLIJZSA-N
Smiles	CCOC(=O)[C@@]1(OC(=O)C(Cl)Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI	InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1

InChI Key

QAIOVDNCIZSSSF-RFAJLIJZSA-N

Smiles

CCOC(=O)[C@@]1(OC(=O)C(Cl)Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

InChI

InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1

Property Name	Value
Molecular Formula	C24H30Cl2O6
Molecular Weight	484.14
AlogP	3.91
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	89.9
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H30Cl2O6

Molecular Weight

484.14

AlogP

3.91

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

89.9

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	199331-40-3
NORMAN SUSDAT
FDA SRS	332VLD554F
PubChem	9935073

Resources

Reference

CAS NUMBER

199331-40-3

NORMAN SUSDAT

FDA SRS

332VLD554F

PubChem

9935073

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

BNP-166

Structure

Physicochemical Descriptors

Cross References