EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A7A2802VNL
EPA CompTox	DTXSID5048429

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A7A2802VNL

EPA CompTox

DTXSID5048429


InChI Key	ZZJYIKPMDIWRSN-TZBSWOFLSA-N
Smiles	CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc5cccc([C@H]2C1)c35
InChI	InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1

InChI Key

ZZJYIKPMDIWRSN-TZBSWOFLSA-N

Smiles

CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc5cccc([C@H]2C1)c35

InChI

InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1

Property Name	Value
Molecular Formula	C25H31N1O1
Molecular Weight	361.24
AlogP	4.84
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	23.47
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H31N1O1

Molecular Weight

361.24

AlogP

4.84

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

23.47

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	36504-93-5
NORMAN SUSDAT
FDA SRS	A7A2802VNL

Resources

Reference

CAS NUMBER

36504-93-5

NORMAN SUSDAT

FDA SRS

A7A2802VNL

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

BUTACLAMOL

Structure

Physicochemical Descriptors

Cross References