EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CDU7Q26X7S
EPA CompTox	DTXSID9058947

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CDU7Q26X7S

EPA CompTox

DTXSID9058947


InChI Key	STRAHSCTRLRZNU-UHFFFAOYSA-N
Smiles	Oc1ccc(Nc2ccc3[nH]c4c(cccc4)c3c2)cc1
InChI	InChI=1S/C18H14N2O/c21-14-8-5-12(6-9-14)19-13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18/h1-11,19-21H

InChI Key

STRAHSCTRLRZNU-UHFFFAOYSA-N

Smiles

Oc1ccc(Nc2ccc3[nH]c4c(cccc4)c3c2)cc1

InChI

InChI=1S/C18H14N2O/c21-14-8-5-12(6-9-14)19-13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18/h1-11,19-21H

Property Name	Value
Molecular Formula	C18H14N2O1
Molecular Weight	274.11
AlogP	4.77
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	48.05
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H14N2O1

Molecular Weight

274.11

AlogP

4.77

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

48.05

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	86-72-6
NORMAN SUSDAT
FDA SRS	CDU7Q26X7S
PubChem	6852
ChemSpider	6591.0

Resources

Reference

CAS NUMBER

86-72-6

NORMAN SUSDAT

FDA SRS

CDU7Q26X7S

PubChem

6852

ChemSpider

6591.0

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

PHENOL, 4-(9H-CARBAZOL-3-YLAMINO)-

Structure

Physicochemical Descriptors

Cross References