EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	38R2P4PIEI
EPA CompTox	DTXSID30868892

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

38R2P4PIEI

EPA CompTox

DTXSID30868892


InChI Key	QACGCDWSRFDWQO-UHFFFAOYSA-N
Smiles	CC(C)(C)NCC(O)COc1cc(Cl)ccc1C2=CC(=O)CC2
InChI	InChI=1S/C18H24ClNO3/c1-18(2,3)20-10-15(22)11-23-17-9-13(19)5-7-16(17)12-4-6-14(21)8-12/h5,7-9,15,20,22H,4,6,10-11H2,1-3H3

InChI Key

QACGCDWSRFDWQO-UHFFFAOYSA-N

Smiles

CC(C)(C)NCC(O)COc1cc(Cl)ccc1C2=CC(=O)CC2

InChI

InChI=1S/C18H24ClNO3/c1-18(2,3)20-10-15(22)11-23-17-9-13(19)5-7-16(17)12-4-6-14(21)8-12/h5,7-9,15,20,22H,4,6,10-11H2,1-3H3

Property Name	Value
Molecular Formula	C18H24Cl1N1O3
Molecular Weight	337.14
AlogP	3.21
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	58.56
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H24Cl1N1O3

Molecular Weight

337.14

AlogP

3.21

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

58.56

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	85320-67-8
NORMAN SUSDAT
FDA SRS	38R2P4PIEI

Resources

Reference

CAS NUMBER

85320-67-8

NORMAN SUSDAT

FDA SRS

38R2P4PIEI

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

ERICOLOL

Structure

Physicochemical Descriptors

Cross References