EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80884668

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80884668


InChI Key	SYZOCKFTUCTLFQ-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NCC(O)CCl)C13)NCC(O)CCl
InChI	InChI=1/C20H20Cl2N2O4/c21-7-11(25)9-23-15-5-6-16(24-10-12(26)8-22)18-17(15)19(27)13-3-1-2-4-14(13)20(18)28/h1-6,11-12,23-26H,7-10H2

InChI Key

SYZOCKFTUCTLFQ-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NCC(O)CCl)C13)NCC(O)CCl

InChI

InChI=1/C20H20Cl2N2O4/c21-7-11(25)9-23-15-5-6-16(24-10-12(26)8-22)18-17(15)19(27)13-3-1-2-4-14(13)20(18)28/h1-6,11-12,23-26H,7-10H2

Property Name	Value
Molecular Formula	C20H20Cl2N2O4
Molecular Weight	422.08
AlogP	2.49
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	98.66
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H20Cl2N2O4

Molecular Weight

422.08

AlogP

2.49

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

98.66

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	29311-94-2
NORMAN SUSDAT
PubChem	121809

Resources

Reference

CAS NUMBER

29311-94-2

NORMAN SUSDAT

PubChem

121809

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

1,4-BIS[(3-CHLORO-2-HYDROXYPROPYL)AMINO]ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References