EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V1TGZ00I8U

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V1TGZ00I8U


InChI Key	CMARNPIDSNAMJM-UHFFFAOYSA-N
Smiles	CN1CCC(C1)OC(c2ccccc2)c3ccc(Cl)cc3
InChI	InChI=1S/C18H20ClNO/c1-20-12-11-17(13-20)21-18(14-5-3-2-4-6-14)15-7-9-16(19)10-8-15/h2-10,17-18H,11-13H2,1H3

InChI Key

CMARNPIDSNAMJM-UHFFFAOYSA-N

Smiles

CN1CCC(C1)OC(c2ccccc2)c3ccc(Cl)cc3

InChI

InChI=1S/C18H20ClNO/c1-20-12-11-17(13-20)21-18(14-5-3-2-4-6-14)15-7-9-16(19)10-8-15/h2-10,17-18H,11-13H2,1H3

Property Name	Value
Molecular Formula	C18H20Cl1N1O1
Molecular Weight	301.12
AlogP	4.15
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	12.47
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H20Cl1N1O1

Molecular Weight

301.12

AlogP

4.15

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

12.47

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	7009-68-9
NORMAN SUSDAT
FDA SRS	V1TGZ00I8U

Resources

Reference

CAS NUMBER

7009-68-9

NORMAN SUSDAT

FDA SRS

V1TGZ00I8U

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...

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Last update: Monday, 3 November 2025

PYROXAMINE

Structure

Physicochemical Descriptors

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