EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MQP2PAM1G5
EPA CompTox	DTXSID4037611

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MQP2PAM1G5

EPA CompTox

DTXSID4037611


InChI Key	RLLPVAHGXHCWKJ-MJGOQNOKSA-N
Smiles	CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1
InChI	InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m1/s1

InChI Key

RLLPVAHGXHCWKJ-MJGOQNOKSA-N

Smiles

CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1

InChI

InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m1/s1

Property Name	Value
Molecular Formula	C21H20Cl2O3
Molecular Weight	390.08
AlogP	6.11
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H20Cl2O3

Molecular Weight

390.08

AlogP

6.11

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

35.53

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	61949-77-7
NORMAN SUSDAT
FDA SRS	MQP2PAM1G5
PubChem	43859
ChemSpider	39931.0

Resources

Reference

CAS NUMBER

61949-77-7

NORMAN SUSDAT

FDA SRS

MQP2PAM1G5

PubChem

43859

ChemSpider

39931.0

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

TRANS-PERMETHRIN

Structure

Physicochemical Descriptors

Cross References