EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	UBFGPBAYWABTDN-UHFFFAOYSA-N
Smiles	OC(c1ccccc1)c1cc(Cl)ccc1NCC1CC1
InChI	InChI=1S/C17H18ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,17,19-20H,6-7,11H2

InChI Key

UBFGPBAYWABTDN-UHFFFAOYSA-N

Smiles

OC(c1ccccc1)c1cc(Cl)ccc1NCC1CC1

InChI

InChI=1S/C17H18ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,17,19-20H,6-7,11H2

Property Name	Value
Molecular Formula	C17H18Cl1N1O1
Molecular Weight	287.11
AlogP	4.24
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	32.26
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H18Cl1N1O1

Molecular Weight

287.11

AlogP

4.24

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

32.26

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	2896-99-3
NORMAN SUSDAT
PubChem	112475381
ChemSpider	23350693.0

Resources

Reference

CAS NUMBER

2896-99-3

NORMAN SUSDAT

PubChem

112475381

ChemSpider

23350693.0

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

BENZHYDROL, 5-CHLORO-2-[(CYCLOPROPYLMETHYL)AMINO]-

Structure

Physicochemical Descriptors

Cross References