EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N52918SLYN
EPA CompTox	DTXSID80862108

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N52918SLYN

EPA CompTox

DTXSID80862108


InChI Key	VEVSKUJZSMGTMM-UHFFFAOYSA-N
Smiles	Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1
InChI	InChI=1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3

InChI Key

VEVSKUJZSMGTMM-UHFFFAOYSA-N

Smiles

Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1

InChI

InChI=1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3

Property Name	Value
Molecular Formula	C27H31Cl1N2O1
Molecular Weight	434.21
AlogP	5.57
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	15.71
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H31Cl1N2O1

Molecular Weight

434.21

AlogP

5.57

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

15.71

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	522-18-9
NORMAN SUSDAT
FDA SRS	N52918SLYN
PubChem	71636
ChemSpider	64700.0

Resources

Reference

CAS NUMBER

522-18-9

NORMAN SUSDAT

FDA SRS

N52918SLYN

PubChem

71636

ChemSpider

64700.0

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

CHLORBENZOXAMINE

Structure

Physicochemical Descriptors

Cross References