EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5069623

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5069623


InChI Key	NDZSJVYEQJETNT-UHFFFAOYSA-N
Smiles	CNc1cc2c(cc1)c(c1ccc(=NC)cc1o2)c1c(cccc1)C(=O)[O-]
InChI	InChI=1S/C22H18N2O3.ClHO4/c1-23-13-7-9-17-19(11-13)27-20-12-14(24-2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26;2-1(3,4)5/h3-12,23-24H,1-2H3;(H,2,3,4,5)

InChI Key

NDZSJVYEQJETNT-UHFFFAOYSA-N

Smiles

CNc1cc2c(cc1)c(c1ccc(=NC)cc1o2)c1c(cccc1)C(=O)[O-]

InChI

InChI=1S/C22H18N2O3.ClHO4/c1-23-13-7-9-17-19(11-13)27-20-12-14(24-2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26;2-1(3,4)5/h3-12,23-24H,1-2H3;(H,2,3,4,5)

Property Name	Value
Molecular Formula	C22H19ClN2O7
Molecular Weight	458.09
AlogP	-0.14
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	164.9
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C22H19ClN2O7

Molecular Weight

458.09

AlogP

-0.14

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

164.9

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	62669-77-6
NORMAN SUSDAT
PubChem	65221
ChemSpider	58719.0

Resources

Reference

CAS NUMBER

62669-77-6

NORMAN SUSDAT

PubChem

65221

ChemSpider

58719.0

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...

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Last update: Monday, 3 November 2025

XANTHYLIUM, 9-(2-CARBOXYPHENYL)-3,6-BIS(METHYLAMINO)-, PERCHLORATE

Structure

Physicochemical Descriptors

Cross References