EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40213213

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40213213


InChI Key	MLZFWBQTQKBDSJ-UHFFFAOYSA-N
Smiles	CCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1
InChI	InChI=1S/C18H17NO3/c1-2-3-10-19-13-8-9-14(20)16-15(13)17(21)11-6-4-5-7-12(11)18(16)22/h4-9,19-20H,2-3,10H2,1H3

InChI Key

MLZFWBQTQKBDSJ-UHFFFAOYSA-N

Smiles

CCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1

InChI

InChI=1S/C18H17NO3/c1-2-3-10-19-13-8-9-14(20)16-15(13)17(21)11-6-4-5-7-12(11)18(16)22/h4-9,19-20H,2-3,10H2,1H3

Property Name	Value
Molecular Formula	C18H17N1O3
Molecular Weight	295.12
AlogP	3.38
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	66.4
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H17N1O3

Molecular Weight

295.12

AlogP

3.38

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

66.4

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	63768-01-4
NORMAN SUSDAT
PubChem	6454715
ChemSpider	4957023.0

Resources

Reference

CAS NUMBER

63768-01-4

NORMAN SUSDAT

PubChem

6454715

ChemSpider

4957023.0

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

1-(BUTYLAMINO)-4-HYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References