EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7RS2Q8MCK8
EPA CompTox	DTXSID301017908

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7RS2Q8MCK8

EPA CompTox

DTXSID301017908


InChI Key	LCAHPIFLPICNRW-OPGCRTJHSA-N
Smiles	COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@H](C2)[C@]1(O)CC[C@@H](O)C3
InChI	InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15+,18+,19-/m1/s1

InChI Key

LCAHPIFLPICNRW-OPGCRTJHSA-N

Smiles

COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@H](C2)[C@]1(O)CC[C@@H](O)C3

InChI

InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15+,18+,19-/m1/s1

Property Name	Value
Molecular Formula	C19H27NO4
Molecular Weight	333.19
AlogP	1.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	62.16
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H27NO4

Molecular Weight

333.19

AlogP

1.48

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

62.16

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	3176-03-2
NORMAN SUSDAT
FDA SRS	7RS2Q8MCK8
PubChem	6916258

Resources

Reference

CAS NUMBER

3176-03-2

NORMAN SUSDAT

FDA SRS

7RS2Q8MCK8

PubChem

6916258

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

DROTEBANOL

Structure

Physicochemical Descriptors

Cross References